ID: ALA4799013

Max Phase: Preclinical

Molecular Formula: C32H34N2O6

Molecular Weight: 542.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H34N2O6/c1-3-37-31-33-28-16-10-15-27(30(35)38-22(2)39-32(36)40-26-13-8-5-9-14-26)29(28)34(31)21-23-17-19-25(20-18-23)24-11-6-4-7-12-24/h4,6-7,10-12,15-20,22,26H,3,5,8-9,13-14,21H2,1-2H3

Standard InChI Key:  CXYIESGMTVXWKF-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: 542.63

Molecular Weight (Monoisotopic): 542.2417

AlogP: 7.14

#Rotatable Bonds: 9

Polar Surface Area: 88.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.45

CX LogP: 8.25

CX LogD: 8.25

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -0.44

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