4-(2-(3-chloro-4-methoxyphenethyl)-1-(((trans)-4-methoxycyclohexyl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole

ID: ALA5193321

PubChem CID: 168286167

Max Phase: Preclinical

Molecular Formula: C28H32ClN3O3

Molecular Weight: 494.04

Names and Identifiers

Canonical SMILES:  COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1Cl

Standard InChI:  InChI=1S/C28H32ClN3O3/c1-17-28(18(2)35-31-17)20-7-12-25-24(16-20)30-27(32(25)21-8-10-22(33-3)11-9-21)14-6-19-5-13-26(34-4)23(29)15-19/h5,7,12-13,15-16,21-22H,6,8-11,14H2,1-4H3/t21-,22-

Standard InChI Key:  YCBRAVWUAMYMQN-HZCBDIJESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5193321

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 494.04

Molecular Weight (Monoisotopic): 493.2132

AlogP: 6.89

#Rotatable Bonds: 7

Polar Surface Area: 62.31

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.60

CX LogP: 5.73

CX LogD: 5.72

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.10

References

1. Chen Z, Li J, Yang H, He Y, Shi Q, Chang Q, Liu R, Huang X, Li Y..  (2022)  Discovery of novel benzimidazole derivatives as potent p300 bromodomain inhibitors with anti-proliferative activity in multiple cancer cells.,  66  [PMID:35569250] [10.1016/j.bmc.2022.116784]

Source

Source(1):

• Scientific Literature