ID: ALA4784618

Max Phase: Preclinical

Molecular Formula: C29H24N8O2

Molecular Weight: 516.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1nc2cccc(C(=O)Nc3ccncc3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C29H24N8O2/c1-2-39-29-32-25-9-5-8-24(28(38)31-21-14-16-30-17-15-21)26(25)37(29)18-19-10-12-20(13-11-19)22-6-3-4-7-23(22)27-33-35-36-34-27/h3-17H,2,18H2,1H3,(H,30,31,38)(H,33,34,35,36)

Standard InChI Key:  MRQFQCBWZRGSDN-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: 516.57

Molecular Weight (Monoisotopic): 516.2022

AlogP: 4.98

#Rotatable Bonds: 8

Polar Surface Area: 123.50

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.22

CX Basic pKa: 5.63

CX LogP: 3.56

CX LogD: 3.29

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.47

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