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

ID: ALA4237915

Chembl Id: CHEMBL4237915

PubChem CID: 145984941

Max Phase: Preclinical

Molecular Formula: C15H16N4O

Molecular Weight: 268.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1coc2ncnc(Nc3ccc(N(C)C)cc3)c12

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

Standard InChI Key:  AGTISXVWCFCHFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4237915

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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: 6.00

CX LogP: 3.23

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.95

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