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

ID: ALA4247926

Chembl Id: CHEMBL4247926

PubChem CID: 145984818

Max Phase: Preclinical

Molecular Formula: C14H14N4O

Molecular Weight: 254.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(Nc2ncnc3occ(C)c23)cc1

Standard InChI:  InChI=1S/C14H14N4O/c1-9-7-19-14-12(9)13(16-8-17-14)18-11-5-3-10(15-2)4-6-11/h3-8,15H,1-2H3,(H,16,17,18)

Standard InChI Key:  GUDRBAIOGCBSOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4247926

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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: 254.29

Molecular Weight (Monoisotopic): 254.1168

AlogP: 3.32

#Rotatable Bonds: 3

Polar Surface Area: 62.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.87

CX LogP: 2.60

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -0.46

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