ID: ALA4078128

Max Phase: Preclinical

Molecular Formula: C46H60N12O7

Molecular Weight: 893.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1ccc(CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1

Standard InChI:  InChI=1S/C46H60N12O7/c1-3-21-65-34-18-16-31(17-19-34)27-58(46(64)56-39(22-30-11-5-4-6-12-30)45(63)54-38(41(49)59)15-9-10-20-47)57-42(60)29(2)53-44(62)40(23-32-25-51-37-14-8-7-13-35(32)37)55-43(61)36(48)24-33-26-50-28-52-33/h4-8,11-14,16-19,25-26,28-29,36,38-40,51H,3,9-10,15,20-24,27,47-48H2,1-2H3,(H2,49,59)(H,50,52)(H,53,62)(H,54,63)(H,55,61)(H,56,64)(H,57,60)/t29-,36-,38-,39+,40+/m0/s1

Standard InChI Key:  VTORGWWPQOLNAW-JICCOMKPSA-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: 893.06

Molecular Weight (Monoisotopic): 892.4708

AlogP: 1.74

#Rotatable Bonds: 24

Polar Surface Area: 297.57

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.33

CX Basic pKa: 9.96

CX LogP: 0.20

CX LogD: -2.38

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: -0.22

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