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CHEMISTRY
Discover Molecule Insights

DEVELOPMENTS

2 Drugs in Development

2 Drugs in Development

Synopsis

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Chemistry

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Also known as: Alm301, 1313439-71-2, Vad044, Vad-044, K2us8hw4tq, Chembl5314970

Molecular Formula

C₂₅H₂₅N₃O₃

Molecular Weight

415.5 g/mol

InChI Key

BPHCAPAOSHZYJY-UHFFFAOYSA-N

FDA UNII

K2US8HW4TQ

VAD-044 is an allosteric AKT inhibitor developed by Vaderis Therapeutics AG. It is being investigated for the treatment of Hereditary Hemorrhagic Telangiectasia.

1 2D Structure

VAD044

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[4-(1-amino-3-hydroxycyclobutyl)phenyl]-1-ethyl-7-phenylpyrido[2,3-b][1,4]oxazin-2-one

2.1.2 InChI

InChI=1S/C25H25N3O3/c1-2-28-21-12-20(16-6-4-3-5-7-16)23(27-24(21)31-15-22(28)30)17-8-10-18(11-9-17)25(26)13-19(29)14-25/h3-12,19,29H,2,13-15,26H2,1H3

2.1.3 InChI Key

BPHCAPAOSHZYJY-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

K2US8HW4TQ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Alm301

2. 1313439-71-2

3. Vad044

4. Vad-044

5. K2us8hw4tq

6. Chembl5314970

7. Schembl12506659

8. Schembl14917320

9. Ex-a7217

10. At43335

11. Da-60932

12. Ms-27212

13. Hy-151504

14. Cs-0614399

15. 1h-pyrido[2,3-b][1,4]oxazin-2(3h)-one, 6-[4-(cis-1-amino-3-hydroxycyclobutyl)phenyl]-1-ethyl-7-phenyl-

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₅N₃O₃
Molecular Weight	415.5 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	88.7
Heavy Atom Count	31
Formal Charge	0
Complexity	638
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1