N1,N4-Dimethyl-N1-(5-methylfuro[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine

ID: ALA4250210

Chembl Id: CHEMBL4250210

PubChem CID: 145982666

Max Phase: Preclinical

Molecular Formula: C15H16N4O

Molecular Weight: 268.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(N(C)c2ncnc3occ(C)c23)cc1

Standard InChI:  InChI=1S/C15H16N4O/c1-10-8-20-15-13(10)14(17-9-18-15)19(3)12-6-4-11(16-2)5-7-12/h4-9,16H,1-3H3

Standard InChI Key:  CXFZABYZQCUWPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4250210

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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: 268.32

Molecular Weight (Monoisotopic): 268.1324

AlogP: 3.34

#Rotatable Bonds: 3

Polar Surface Area: 54.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.82

CX LogP: 2.82

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.64

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