2-Mercapto-4-(4'-methoxybenzyl)aminoquinazoline

ID: ALA1928496

Chembl Id: CHEMBL1928496

Cas Number: 440322-33-8

PubChem CID: 3334712

Max Phase: Preclinical

Molecular Formula: C16H15N3OS

Molecular Weight: 297.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2nc(S)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C16H15N3OS/c1-20-12-8-6-11(7-9-12)10-17-15-13-4-2-3-5-14(13)18-16(21)19-15/h2-9H,10H2,1H3,(H2,17,18,19,21)

Standard InChI Key:  VHGBWGHMDSRVFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1928496

   4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione

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

Calculated Properties

Molecular Weight: 297.38

Molecular Weight (Monoisotopic): 297.0936

AlogP: 3.54

#Rotatable Bonds: 4

Polar Surface Area: 47.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.57

CX Basic pKa: 2.66

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -1.14

References

1. Moreno E, Plano D, Lamberto I, Font M, Encío I, Palop JA, Sanmartín C..  (2012)  Sulfur and selenium derivatives of quinazoline and pyrido[2,3-d]pyrimidine: synthesis and study of their potential cytotoxic activity in vitro.,  47  [PMID:22104973] [10.1016/j.ejmech.2011.10.056]

2. Hwu JR, Kapoor M, Gupta NK, Tsay SC, Huang WC, Tan KT, Hu YC, Lyssen P, Neyts J..  (2022)  Synthesis and antiviral activities of quinazolinamine-coumarin conjugates toward chikungunya and hepatitis C viruses.,  232  [PMID:35176562] [10.1016/j.ejmech.2022.114164]

Source

Source(1):

• Scientific Literature