ID: ALA4793276

Max Phase: Preclinical

Molecular Formula: C32H27Cl2N7O2

Molecular Weight: 612.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1nc2cccc(C(=O)NCCc3c(Cl)cccc3Cl)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C32H27Cl2N7O2/c1-2-43-32-36-28-12-5-9-25(31(42)35-18-17-24-26(33)10-6-11-27(24)34)29(28)41(32)19-20-13-15-21(16-14-20)22-7-3-4-8-23(22)30-37-39-40-38-30/h3-16H,2,17-19H2,1H3,(H,35,42)(H,37,38,39,40)

Standard InChI Key:  FCQMAPOBCLLHPF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 612.52

Molecular Weight (Monoisotopic): 611.1603

AlogP: 6.61

#Rotatable Bonds: 10

Polar Surface Area: 110.61

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.91

CX LogP: 7.31

CX LogD: 5.71

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.30

References

1. Chen X,Yang X,Mao F,Wei J,Xu Y,Li B,Zhu J,Ni S,Jia L,Li J.  (2021)  Development of novel benzimidazole-derived neddylation inhibitors for suppressing tumor growth invitro and invivo.,  210  [PMID:33129593] [10.1016/j.ejmech.2020.112964]

Source

Source(1):

• Scientific Literature