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

ID: ALA5281270

Chembl Id: CHEMBL5281270

Max Phase: Preclinical

Molecular Formula: C28H24N4O4S2

Molecular Weight: 544.66

Names and Identifiers

Canonical SMILES:  CCc1cccc(NC(=O)CSc2nc3cc4ccccc4cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1

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

Standard InChI Key:  AURNDRDGFOEYTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281270

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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: 4.48

#Rotatable Bonds: 7

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: 5.18

CX LogD: 5.18

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -1.93

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