2-((4-oxo-3-(4-sulfamoylphenyl)-3,4-dihydrobenzo[g]quinazolin-2-yl)thio)-N-(o-tolyl)acetamide

ID: ALA5280584

Chembl Id: CHEMBL5280584

Max Phase: Preclinical

Molecular Formula: C27H22N4O4S2

Molecular Weight: 530.63

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC(=O)CSc1nc2cc3ccccc3cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C27H22N4O4S2/c1-17-6-2-5-9-23(17)29-25(32)16-36-27-30-24-15-19-8-4-3-7-18(19)14-22(24)26(33)31(27)20-10-12-21(13-11-20)37(28,34)35/h2-15H,16H2,1H3,(H,29,32)(H2,28,34,35)

Standard InChI Key:  VEOKVBJQCDUAPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280584

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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: 530.63

Molecular Weight (Monoisotopic): 530.1082

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 124.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.12

CX Basic pKa: ┄

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -2.00

References

1. Bhatia P, Sharma V, Alam O, Manaithiya A, Alam P, Kahksha, Alam MT, Imran M..  (2020)  Novel quinazoline-based EGFR kinase inhibitors: A review focussing on SAR and molecular docking studies (2015-2019).,  204  [PMID:32739648] [10.1016/j.ejmech.2020.112640]

Source

Source(1):

• Scientific Literature