ID: ALA4087911

Max Phase: Preclinical

Molecular Formula: C40H52N10O7

Molecular Weight: 784.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C40H52N10O7/c1-24(42)36(53)47-34(21-28-22-44-31-13-7-6-12-30(28)31)38(55)45-25(2)37(54)49-50(23-27-15-17-29(51)18-16-27)40(57)48-33(20-26-10-4-3-5-11-26)39(56)46-32(35(43)52)14-8-9-19-41/h3-7,10-13,15-18,22,24-25,32-34,44,51H,8-9,14,19-21,23,41-42H2,1-2H3,(H2,43,52)(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,54)/t24-,25-,32-,33+,34+/m0/s1

Standard InChI Key:  XSSNNXKGQZMSRF-KSUJVURRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 784.92

Molecular Weight (Monoisotopic): 784.4020

AlogP: 0.71

#Rotatable Bonds: 19

Polar Surface Area: 279.89

Molecular Species: BASE

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.36

CX Basic pKa: 10.11

CX LogP: -0.47

CX LogD: -2.75

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.05

Np Likeness Score: -0.05

References

1. Chignen Possi K, Mulumba M, Omri S, Garcia-Ramos Y, Tahiri H, Chemtob S, Ong H, Lubell WD..  (2017)  Influences of Histidine-1 and Azaphenylalanine-4 on the Affinity, Anti-inflammatory, and Antiangiogenic Activities of Azapeptide Cluster of Differentiation 36 Receptor Modulators.,  60  (22): [PMID:29028172] [10.1021/acs.jmedchem.7b01209]

2.  (2013)  Azapeptides as cd36 binding compounds, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data