ID: ALA4783953

Max Phase: Preclinical

Molecular Formula: C28H29N7O3

Molecular Weight: 511.59

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H29N7O3/c1-3-38-28-30-24-11-6-10-23(27(36)29-16-7-17-37-2)25(24)35(28)18-19-12-14-20(15-13-19)21-8-4-5-9-22(21)26-31-33-34-32-26/h4-6,8-15H,3,7,16-18H2,1-2H3,(H,29,36)(H,31,32,33,34)

Standard InChI Key:  GPVHKPRJVXXJGV-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: 511.59

Molecular Weight (Monoisotopic): 511.2332

AlogP: 4.10

#Rotatable Bonds: 11

Polar Surface Area: 119.84

Molecular Species: ACID

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: 1.91

CX LogP: 4.11

CX LogD: 2.51

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.32

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