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CHEMISTRY
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6 Drugs in Development

6 Drugs in Development

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Csp7, Unii-je7g34jyw4, Csp-7, Je7g34jyw4, Lti-03, L-threonine, l-phenylalanyl-l-threonyl-l-threonyl-l-phenylalanyl-l-threonyl-l-valyl-

Molecular Formula

C₃₉H₅₇N₇O₁₂

Molecular Weight

815.9 g/mol

InChI Key

MPQBITKUSWZKQD-DVPOGPKQSA-N

LTI-03 is a caveolin-1 Scaffolding Domain 7-Mer

1 2D Structure

LTI-03

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

2.1.2 InChI

InChI=1S/C39H57N7O12/c1-19(2)28(35(53)46-32(23(6)50)39(57)58)42-37(55)31(22(5)49)44-34(52)27(18-25-15-11-8-12-16-25)41-36(54)29(20(3)47)45-38(56)30(21(4)48)43-33(51)26(40)17-24-13-9-7-10-14-24/h7-16,19-23,26-32,47-50H,17-18,40H2,1-6H3,(H,41,54)(H,42,55)(H,43,51)(H,44,52)(H,45,56)(H,46,53)(H,57,58)/t20-,21-,22-,23-,26+,27+,28+,29+,30+,31+,32+/m1/s1

2.1.3 InChI Key

MPQBITKUSWZKQD-DVPOGPKQSA-N

2.1.4 Canonical SMILES

CC(C)C(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)N

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Csp7

2. Unii-je7g34jyw4

3. Csp-7

4. Je7g34jyw4

5. Lti-03

6. L-threonine, L-phenylalanyl-l-threonyl-l-threonyl-l-phenylalanyl-l-threonyl-l-valyl-

7. 1504575-10-3

2.3 Create Date

2014-11-10

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₅₇N₇O₁₂
Molecular Weight	815.9 g/mol
XLogP3	-4.2
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	22
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	319
Heavy Atom Count	58
Formal Charge	0
Complexity	1390
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1