ID: ALA4086017

Max Phase: Preclinical

Molecular Formula: C43H53BrN12O6

Molecular Weight: 913.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(Br)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C43H53BrN12O6/c1-26(51-41(60)37(20-29-22-49-34-12-6-5-11-32(29)34)53-40(59)33(46)21-31-23-48-25-50-31)39(58)55-56(24-28-14-16-30(44)17-15-28)43(62)54-36(19-27-9-3-2-4-10-27)42(61)52-35(38(47)57)13-7-8-18-45/h2-6,9-12,14-17,22-23,25-26,33,35-37,49H,7-8,13,18-21,24,45-46H2,1H3,(H2,47,57)(H,48,50)(H,51,60)(H,52,61)(H,53,59)(H,54,62)(H,55,58)/t26-,33-,35-,36+,37+/m0/s1

Standard InChI Key:  SHUHDONTXLOQHP-MHKQCRJVSA-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: 913.88

Molecular Weight (Monoisotopic): 912.3394

AlogP: 1.71

#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: 10.31

CX Basic pKa: 9.95

CX LogP: 0.24

CX LogD: -2.33

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: -0.19

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