ID: ALA2282708

Max Phase: Preclinical

Molecular Formula: C22H16N4O3S2

Molecular Weight: 448.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c4nc(=S)[nH]n34)cc2)cc1

Standard InChI:  InChI=1S/C22H16N4O3S2/c1-14-6-12-17(13-7-14)31(27,28)29-16-10-8-15(9-11-16)20-23-19-5-3-2-4-18(19)21-24-22(30)25-26(20)21/h2-13H,1H3,(H,25,30)

Standard InChI Key:  UROMWQFVDWPCRX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 448.53

Molecular Weight (Monoisotopic): 448.0664

AlogP: 4.68

#Rotatable Bonds: 4

Polar Surface Area: 89.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.22

CX Basic pKa: 4.75

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.06

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