ID: ALA4080024

Max Phase: Preclinical

Molecular Formula: C40H51BrN10O6

Molecular Weight: 847.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)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/C40H51BrN10O6/c1-24(43)36(53)48-34(21-28-22-45-31-13-7-6-12-30(28)31)38(55)46-25(2)37(54)50-51(23-27-15-17-29(41)18-16-27)40(57)49-33(20-26-10-4-3-5-11-26)39(56)47-32(35(44)52)14-8-9-19-42/h3-7,10-13,15-18,22,24-25,32-34,45H,8-9,14,19-21,23,42-43H2,1-2H3,(H2,44,52)(H,46,55)(H,47,56)(H,48,53)(H,49,57)(H,50,54)/t24-,25-,32-,33+,34+/m0/s1

Standard InChI Key:  IJMRWHOFMZHSMB-KSUJVURRSA-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: 847.82

Molecular Weight (Monoisotopic): 846.3176

AlogP: 1.76

#Rotatable Bonds: 19

Polar Surface Area: 259.66

Molecular Species: BASE

HBA: 8

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.22

CX Basic pKa: 17.02

CX LogP: 1.01

CX LogD: -1.80

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.05

Np Likeness Score: -0.21

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