ID: ALA4088461

Max Phase: Preclinical

Molecular Formula: C45H57FN12O6

Molecular Weight: 881.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(F)cc(C)c1CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C45H57FN12O6/c1-26-17-31(46)18-27(2)34(26)24-58(45(64)56-38(19-29-11-5-4-6-12-29)44(63)54-37(40(49)59)15-9-10-16-47)57-41(60)28(3)53-43(62)39(20-30-22-51-36-14-8-7-13-33(30)36)55-42(61)35(48)21-32-23-50-25-52-32/h4-8,11-14,17-18,22-23,25,28,35,37-39,51H,9-10,15-16,19-21,24,47-48H2,1-3H3,(H2,49,59)(H,50,52)(H,53,62)(H,54,63)(H,55,61)(H,56,64)(H,57,60)/t28-,35-,37-,38+,39+/m0/s1

Standard InChI Key:  ABVWBVAFVZTDDY-ISQGJBOLSA-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: 881.03

Molecular Weight (Monoisotopic): 880.4508

AlogP: 1.70

#Rotatable Bonds: 21

Polar Surface Area: 288.34

Molecular Species: BASE

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.42

CX Basic pKa: 10.00

CX LogP: 0.66

CX LogD: -1.93

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: -0.23

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]

Source

Source(1):

• Scientific Literature