4-(1H-benzo[d]imidazole-2-yl)-N-cyclohexyl-1H-imidazole-S-carboxamide

ID: ALA5185523

Chembl Id: CHEMBL5185523

PubChem CID: 164886640

Max Phase: Preclinical

Molecular Formula: C17H19N5O

Molecular Weight: 309.37

Names and Identifiers

Canonical SMILES:  O=C(NC1CCCCC1)c1[nH]cnc1-c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C17H19N5O/c23-17(20-11-6-2-1-3-7-11)15-14(18-10-19-15)16-21-12-8-4-5-9-13(12)22-16/h4-5,8-11H,1-3,6-7H2,(H,18,19)(H,20,23)(H,21,22)

Standard InChI Key:  JABMGIWPHDQZBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185523

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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: 309.37

Molecular Weight (Monoisotopic): 309.1590

AlogP: 3.02

#Rotatable Bonds: 3

Polar Surface Area: 86.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.93

CX Basic pKa: 4.03

CX LogP: 2.35

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.13

References

1. Yang DL, Zhang YJ, Lei J, Li SQ, He LJ, Tang DY, Xu C, Zhang LT, Wen J, Lin HK, Li HY, Chen ZZ, Xu ZG..  (2022)  Discovery of fused benzimidazole-imidazole autophagic flux inhibitors for treatment of triple-negative breast cancer.,  240  [PMID:35797901] [10.1016/j.ejmech.2022.114565]

Source

Source(1):

• Scientific Literature