ID: ALA4067329

Max Phase: Preclinical

Molecular Formula: C41H59N13O6

Molecular Weight: 830.01

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(CCCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C41H59N13O6/c1-26(49-39(58)35(21-28-23-47-32-15-7-6-14-30(28)32)51-38(57)31(44)22-29-24-46-25-48-29)37(56)53-54(19-11-3-9-17-42)41(60)52-34(20-27-12-4-2-5-13-27)40(59)50-33(36(45)55)16-8-10-18-43/h2,4-7,12-15,23-26,31,33-35,47H,3,8-11,16-22,42-44H2,1H3,(H2,45,55)(H,46,48)(H,49,58)(H,50,59)(H,51,57)(H,52,60)(H,53,56)/t26-,31-,33-,34+,35+/m0/s1

Standard InChI Key:  ZLUKSRCLMYMDIY-NXTWHFHVSA-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: 830.01

Molecular Weight (Monoisotopic): 829.4711

AlogP: -0.12

#Rotatable Bonds: 24

Polar Surface Area: 314.36

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.51

CX Basic pKa: 10.49

CX LogP: -2.11

CX LogD: -7.20

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.03

Np Likeness Score: -0.04

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