2-(Methylsulfanyl)-10-nitropyrido[3,4-g]quinazoline

ID: ALA5183366

Chembl Id: CHEMBL5183366

PubChem CID: 156009110

Max Phase: Preclinical

Molecular Formula: C12H8N4O2S

Molecular Weight: 272.29

Names and Identifiers

Canonical SMILES:  CSc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1

Standard InChI:  InChI=1S/C12H8N4O2S/c1-19-12-14-6-8-4-7-5-13-3-2-9(7)11(16(17)18)10(8)15-12/h2-6H,1H3

Standard InChI Key:  FAEYQDREFVLABR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183366

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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: 272.29

Molecular Weight (Monoisotopic): 272.0368

AlogP: 2.81

#Rotatable Bonds: 2

Polar Surface Area: 81.81

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.04

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.23

Np Likeness Score: -1.20

References

1. Zeinyeh W, Esvan YJ, Josselin B, Defois M, Baratte B, Knapp S, Chaikuad A, Anizon F, Giraud F, Ruchaud S, Moreau P..  (2022)  Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity.,  236  [PMID:35447555] [10.1016/j.ejmech.2022.114369]

Source

Source(1):

• Scientific Literature