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BMS 986115

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Also known as: Bms-986115, 1584647-27-7, Notch inhibitor 1, Bms 986115, Lsk1l593uu, (2s,3r)-n'-[(3s)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

Molecular Formula

C₂₆H₂₅F₇N₄O₃

Molecular Weight

574.5 g/mol

InChI Key

SRJNRAQUSAVENA-GSHUGGBRSA-N

FDA UNII

LSK1L593UU

GS/pan-Notch Inhibitor AL102 is an orally bioavailable, gamma secretase (GS) and pan-Notch inhibitor, with potential antineoplastic activity. Upon administration, GS/pan-Notch inhibitor AL102 binds to GS and blocks the proteolytic cleavage and release of the Notch intracellular domain (NICD), which would normally follow ligand binding to the extracellular domain of the Notch receptor. This prevents both the subsequent translocation of NICD to the nucleus to form a transcription factor complex and the expression of Notch-regulated genes. This results in the induction of apoptosis and the inhibition of growth of tumor cells that overexpress Notch. Overexpression of the Notch signaling pathway plays an important role in tumor cell proliferation and survival. The integral membrane protein GS is a multi-subunit protease complex that cleaves single-pass transmembrane proteins, such as Notch receptors, at residues within their transmembrane domains and leads to their activation.

1 2D Structure

BMS-986115

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-N'-[(3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

2.1.2 InChI

InChI=1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1

2.1.3 InChI Key

SRJNRAQUSAVENA-GSHUGGBRSA-N

2.1.4 Canonical SMILES

CC1=C2C(=CC=C1)C(=NC(C(=O)N2)NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)N)C3=CC(=CC=C3)F

2.1.5 Isomeric SMILES

CC1=C2C(=CC=C1)C(=N[C@@H](C(=O)N2)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)C3=CC(=CC=C3)F

2.2 Other Identifiers

2.2.1 UNII

LSK1L593UU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2r,3s)-n-((3s)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1h-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide

2. Bms-986115

3. Butanediamide, N1-((3s)-5-(3-fluorophenyl)-2,3-dihydro-9-methyl-2-oxo-1h-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)-, (2r,3s)-

2.3.2 Depositor-Supplied Synonyms

1. Bms-986115

2. 1584647-27-7

3. Notch Inhibitor 1

4. Bms 986115

5. Lsk1l593uu

6. (2s,3r)-n'-[(3s)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

7. Chembl3911164

8. Schembl15608290

9. Bms986115

10. Nsc836050

11. Bms 986115 [who-dd]

12. Db13126

13. Nsc-836050

14. (2r,3s)-n-((3s)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1h-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide

15. Hy-12860

16. Cs-0012731

17. P14960

18. Us9273014, 1

19. Q27283163

20. (2r,3s)-n1-((s)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1h-benzo[e][1,4]diazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide

21. Butanediamide, N1-((3s)-5-(3-fluorophenyl)-2,3-dihydro-9-methyl-2-oxo-1h-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)-, (2r,3s)-

2.4 Create Date

2014-04-07

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₅F₇N₄O₃
Molecular Weight	574.5 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	574.18148781 g/mol
Monoisotopic Mass	574.18148781 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	956
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Gamma Secretase Inhibitors and Modulators

Agents that suppress GAMMA-SECRETASE by inhibiting or modulating its activities. Targeted enzymatic activities include its involvement in accumulation of toxic AMYLOID BETA-PEPTIDES (e.g., Aβ42) in ALZHEIMER DISEASE and activation of NOTCH RECEPTOR mediated SIGNAL PATHWAYS in certain cancer types. (See all compounds classified as Gamma Secretase Inhibitors and Modulators.)

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