4-(4-benzo[4,5]imidazo[1,2-c]quinazoline-6-yl)phenyl-4-methylbenzenesulfonate

ID: ALA2282789

Chembl Id: CHEMBL2282789

PubChem CID: 71521908

Max Phase: Preclinical

Molecular Formula: C27H19N3O3S

Molecular Weight: 465.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c4nc5ccccc5n34)cc2)cc1

Standard InChI:  InChI=1S/C27H19N3O3S/c1-18-10-16-21(17-11-18)34(31,32)33-20-14-12-19(13-15-20)26-28-23-7-3-2-6-22(23)27-29-24-8-4-5-9-25(24)30(26)27/h2-17H,1H3

Standard InChI Key:  CPRFNECFDFOUCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282789

   [4-(Benzimidazolo[1,2-c]quinazolin-6-yl)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: 465.53

Molecular Weight (Monoisotopic): 465.1147

AlogP: 5.78

#Rotatable Bonds: 4

Polar Surface Area: 73.56

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.55

CX LogP: 6.10

CX LogD: 6.09

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.08

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