4-(2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)phenyl-4-methylbenzenesulfonate

ID: ALA2282791

Chembl Id: CHEMBL2282791

PubChem CID: 76323615

Max Phase: Preclinical

Molecular Formula: C23H19N3O3S

Molecular Weight: 417.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(C3=Nc4ccccc4C4=NCCN34)cc2)cc1

Standard InChI:  InChI=1S/C23H19N3O3S/c1-16-6-12-19(13-7-16)30(27,28)29-18-10-8-17(9-11-18)22-25-21-5-3-2-4-20(21)23-24-14-15-26(22)23/h2-13H,14-15H2,1H3

Standard InChI Key:  FAYNQFCNVYYYEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282791

   [4-(2,3-Dihydroimidazo[1,2-c]quinazolin-5-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: 417.49

Molecular Weight (Monoisotopic): 417.1147

AlogP: 3.92

#Rotatable Bonds: 4

Polar Surface Area: 71.33

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -0.77

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