N,5-Dimethyl-N-(4-nitrophenyl)furo[2,3-d]pyrimidin-4-amine

ID: ALA4243157

Chembl Id: CHEMBL4243157

PubChem CID: 145983778

Max Phase: Preclinical

Molecular Formula: C14H12N4O3

Molecular Weight: 284.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1coc2ncnc(N(C)c3ccc([N+](=O)[O-])cc3)c12

Standard InChI:  InChI=1S/C14H12N4O3/c1-9-7-21-14-12(9)13(15-8-16-14)17(2)10-3-5-11(6-4-10)18(19)20/h3-8H,1-2H3

Standard InChI Key:  XPRKNURWZLOLSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4243157

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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: 284.28

Molecular Weight (Monoisotopic): 284.0909

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 85.30

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.35

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -1.04

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