N-(4-chlorophenyl)-2-((4-oxo-3-(4-sulfamoylphenethyl)-3,4-dihydroquinazolin-2-yl)thio)acetamide

ID: ALA5199520

Chembl Id: CHEMBL5199520

PubChem CID: 155815724

Max Phase: Preclinical

Molecular Formula: C24H21ClN4O4S2

Molecular Weight: 529.04

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(CCn2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C24H21ClN4O4S2/c25-17-7-9-18(10-8-17)27-22(30)15-34-24-28-21-4-2-1-3-20(21)23(31)29(24)14-13-16-5-11-19(12-6-16)35(26,32)33/h1-12H,13-15H2,(H,27,30)(H2,26,32,33)

Standard InChI Key:  ARNUOBFNWJKPHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199520

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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

Properties

Molecular Weight: 529.04

Molecular Weight (Monoisotopic): 528.0693

AlogP: 3.67

#Rotatable Bonds: 8

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: 10.22

CX Basic pKa: 3.69

CX LogP: 4.20

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -2.16

References

1. Kumar S, Rulhania S, Jaswal S, Monga V..  (2021)  Recent advances in the medicinal chemistry of carbonic anhydrase inhibitors.,  209  [PMID:33121862] [10.1016/j.ejmech.2020.112923]

2. 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