7-hydroxy-4-[[3-[(2,3,4,5,6-pentamethylphenyl)methyl]benzimidazol-1-ium-1-yl]methyl]chromen-2-one chloride

ID: ALA5174712

Chembl Id: CHEMBL5174712

PubChem CID: 168275334

Max Phase: Preclinical

Molecular Formula: C29H29ClN2O3

Molecular Weight: 453.56

Names and Identifiers

Canonical SMILES:  Cc1c(C)c(C)c(Cn2c[n+](Cc3cc(=O)oc4cc(O)ccc34)c3ccccc32)c(C)c1C.[Cl-]

Standard InChI:  InChI=1S/C29H28N2O3.ClH/c1-17-18(2)20(4)25(21(5)19(17)3)15-31-16-30(26-8-6-7-9-27(26)31)14-22-12-29(33)34-28-13-23(32)10-11-24(22)28;/h6-13,16H,14-15H2,1-5H3;1H

Standard InChI Key:  UWSNMDNLMSFBOG-UHFFFAOYSA-N

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: 453.56

Molecular Weight (Monoisotopic): 453.2173

AlogP: 5.38

#Rotatable Bonds: 4

Polar Surface Area: 59.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.62

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.68

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: 0.02

References

1. G AC, Gondru R, Li Y, Banothu J..  (2022)  Coumarin-benzimidazole hybrids: A review of developments in medicinal chemistry.,  227  [PMID:34715585] [10.1016/j.ejmech.2021.113921]

Source

Source(1):

• Scientific Literature