ID: ALA4784102

Max Phase: Preclinical

Molecular Formula: C31H27N7O3

Molecular Weight: 545.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1nc2cccc(C(=O)Nc3ccc(OC)cc3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C31H27N7O3/c1-3-41-31-33-27-10-6-9-26(30(39)32-22-15-17-23(40-2)18-16-22)28(27)38(31)19-20-11-13-21(14-12-20)24-7-4-5-8-25(24)29-34-36-37-35-29/h4-18H,3,19H2,1-2H3,(H,32,39)(H,34,35,36,37)

Standard InChI Key:  NXWIOPDHUMRQMY-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: 545.60

Molecular Weight (Monoisotopic): 545.2175

AlogP: 5.59

#Rotatable Bonds: 9

Polar Surface Area: 119.84

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.66

CX LogP: 5.95

CX LogD: 4.35

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.35

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