N-(4-Nitrophenyl)-5-methylfuro[2,3-d]pyrimidin-4-amine

ID: ALA4240844

Chembl Id: CHEMBL4240844

PubChem CID: 145986155

Max Phase: Preclinical

Molecular Formula: C13H10N4O3

Molecular Weight: 270.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1coc2ncnc(Nc3ccc([N+](=O)[O-])cc3)c12

Standard InChI:  InChI=1S/C13H10N4O3/c1-8-6-20-13-11(8)12(14-7-15-13)16-9-2-4-10(5-3-9)17(18)19/h2-7H,1H3,(H,14,15,16)

Standard InChI Key:  HSLMLJQXCZBKHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4240844

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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: 270.25

Molecular Weight (Monoisotopic): 270.0753

AlogP: 3.18

#Rotatable Bonds: 3

Polar Surface Area: 94.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.45

CX Basic pKa: 1.58

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -1.10

References

1. Devambatla RKV, Choudhary S, Ihnat M, Hamel E, Mooberry SL, Gangjee A..  (2018)  Design, synthesis and preclinical evaluation of 5-methyl-N4-aryl-furo[2,3-d]pyrimidines as single agents with combination chemotherapy potential.,  28  (18): [PMID:30098869] [10.1016/j.bmcl.2018.07.039]

Source

Source(1):

• Scientific Literature