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

ID: ALA4245415

Chembl Id: CHEMBL4245415

PubChem CID: 145982824

Max Phase: Preclinical

Molecular Formula: C16H18N4O

Molecular Weight: 282.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1coc2ncnc(N(C)c3ccc(N(C)C)cc3)c12

Standard InChI:  InChI=1S/C16H18N4O/c1-11-9-21-16-14(11)15(17-10-18-16)20(4)13-7-5-12(6-8-13)19(2)3/h5-10H,1-4H3

Standard InChI Key:  DOCOOOTYBYUKKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4245415

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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: 282.35

Molecular Weight (Monoisotopic): 282.1481

AlogP: 3.37

#Rotatable Bonds: 3

Polar Surface Area: 45.40

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.94

CX LogP: 3.46

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -0.66

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