ID: ALA4104823

Max Phase: Preclinical

Molecular Formula: C45H58N12O6

Molecular Weight: 863.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(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/C45H58N12O6/c1-27-12-11-13-28(2)34(27)25-57(45(63)55-38(20-30-14-5-4-6-15-30)44(62)53-37(40(48)58)18-9-10-19-46)56-41(59)29(3)52-43(61)39(21-31-23-50-36-17-8-7-16-33(31)36)54-42(60)35(47)22-32-24-49-26-51-32/h4-8,11-17,23-24,26,29,35,37-39,50H,9-10,18-22,25,46-47H2,1-3H3,(H2,48,58)(H,49,51)(H,52,61)(H,53,62)(H,54,60)(H,55,63)(H,56,59)/t29-,35-,37-,38+,39+/m0/s1

Standard InChI Key:  JVJIOHIQRYSRFH-KOMBBWEZSA-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: 863.04

Molecular Weight (Monoisotopic): 862.4602

AlogP: 1.56

#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: 10.48

CX Basic pKa: 10.02

CX LogP: 0.53

CX LogD: -2.08

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.04

Np Likeness Score: -0.11

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