ID: ALA4078253

Max Phase: Preclinical

Molecular Formula: C44H54Cl2N12O7

Molecular Weight: 933.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Cl)c(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)c(Cl)c1

Standard InChI:  InChI=1S/C44H54Cl2N12O7/c1-25(53-42(62)38(17-27-21-51-35-13-7-6-12-30(27)35)55-41(61)34(48)18-28-22-50-24-52-28)40(60)57-58(23-31-32(45)19-29(65-2)20-33(31)46)44(64)56-37(16-26-10-4-3-5-11-26)43(63)54-36(39(49)59)14-8-9-15-47/h3-7,10-13,19-22,24-25,34,36-38,51H,8-9,14-18,23,47-48H2,1-2H3,(H2,49,59)(H,50,52)(H,53,62)(H,54,63)(H,55,61)(H,56,64)(H,57,60)/t25-,34-,36-,37+,38+/m0/s1

Standard InChI Key:  LQJKFRSJNPMROR-HBPJJVMHSA-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: 933.90

Molecular Weight (Monoisotopic): 932.3615

AlogP: 2.26

#Rotatable Bonds: 22

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: 9.86

CX Basic pKa: 10.45

CX LogP: 0.48

CX LogD: -2.03

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.04

Np Likeness Score: -0.16

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