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

ID: ALA5286730

Chembl Id: CHEMBL5286730

Max Phase: Preclinical

Molecular Formula: C28H24N4O4S2

Molecular Weight: 544.66

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CSc2nc3cc4ccccc4cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1C

Standard InChI:  InChI=1S/C28H24N4O4S2/c1-17-7-8-21(13-18(17)2)30-26(33)16-37-28-31-25-15-20-6-4-3-5-19(20)14-24(25)27(34)32(28)22-9-11-23(12-10-22)38(29,35)36/h3-15H,16H2,1-2H3,(H,30,33)(H2,29,35,36)

Standard InChI Key:  LJCOMUJFBZZKDP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286730

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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: 544.66

Molecular Weight (Monoisotopic): 544.1239

AlogP: 4.53

#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: 5.25

CX LogD: 5.25

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -2.04

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