3-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-chromen-2-one

ID: ALA5194167

Chembl Id: CHEMBL5194167

PubChem CID: 23654077

Max Phase: Preclinical

Molecular Formula: C17H11BrN2O2S

Molecular Weight: 387.26

Names and Identifiers

Canonical SMILES:  O=c1oc2ccc(Br)cc2cc1CSc1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C17H11BrN2O2S/c18-12-5-6-15-10(8-12)7-11(16(21)22-15)9-23-17-19-13-3-1-2-4-14(13)20-17/h1-8H,9H2,(H,19,20)

Standard InChI Key:  ITXYGRSDQKTDKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194167

   3-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-chromen-2-one

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: 387.26

Molecular Weight (Monoisotopic): 385.9725

AlogP: 4.72

#Rotatable Bonds: 3

Polar Surface Area: 58.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.43

CX Basic pKa: 4.22

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: -1.31

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