4-[(2-(1H-benzo[d]imidazol-2-yl)phenyl)carbamoyl]phenyl-4-methylbenzenesulfonate

ID: ALA2282788

Chembl Id: CHEMBL2282788

PubChem CID: 76312737

Max Phase: Preclinical

Molecular Formula: C27H21N3O4S

Molecular Weight: 483.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)cc1

Standard InChI:  InChI=1S/C27H21N3O4S/c1-18-10-16-21(17-11-18)35(32,33)34-20-14-12-19(13-15-20)27(31)30-23-7-3-2-6-22(23)26-28-24-8-4-5-9-25(24)29-26/h2-17H,1H3,(H,28,29)(H,30,31)

Standard InChI Key:  JFLUTRGNTOGZFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282788

   [4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl] 4-methylbenzenesulfonate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 483.55

Molecular Weight (Monoisotopic): 483.1253

AlogP: 5.56

#Rotatable Bonds: 6

Polar Surface Area: 101.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.29

CX Basic pKa: 4.95

CX LogP: 6.11

CX LogD: 6.10

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.27

References

1. Habib OMO, Hassan HM, El-Mekabaty A.  (2013)  Novel quinazolinone derivatives: synthesis and antimicrobial activity,  22  (2): [10.1007/s00044-012-0079-x]

Source

Source(1):

• Scientific Literature