ID: ALA4796215

Max Phase: Preclinical

Molecular Formula: C29H32N8O2

Molecular Weight: 524.63

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C29H32N8O2/c1-4-39-29-31-25-12-7-11-24(28(38)30-17-8-18-36(2)3)26(25)37(29)19-20-13-15-21(16-14-20)22-9-5-6-10-23(22)27-32-34-35-33-27/h5-7,9-16H,4,8,17-19H2,1-3H3,(H,30,38)(H,32,33,34,35)

Standard InChI Key:  WOVSVDAVPBROEG-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: 524.63

Molecular Weight (Monoisotopic): 524.2648

AlogP: 4.01

#Rotatable Bonds: 11

Polar Surface Area: 113.85

Molecular Species: ZWITTERION

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.23

CX Basic pKa: 9.30

CX LogP: 2.16

CX LogD: 2.17

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.39

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