5-[(2,5-Dimethoxy-phenylamino)-methyl]-furo[2,3-d]pyrimidine-2,4-diamine

ID: ALA17044

Chembl Id: CHEMBL17044

PubChem CID: 468712

Max Phase: Preclinical

Molecular Formula: C15H17N5O3

Molecular Weight: 315.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(NCc2coc3nc(N)nc(N)c23)c1

Standard InChI:  InChI=1S/C15H17N5O3/c1-21-9-3-4-11(22-2)10(5-9)18-6-8-7-23-14-12(8)13(16)19-15(17)20-14/h3-5,7,18H,6H2,1-2H3,(H4,16,17,19,20)

Standard InChI Key:  PKKNZBRQGXNJCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA17044

   5-[(2,5-Dimethoxyanilino)methyl]furo[2,3-d]pyrimidine-2,4-diamine

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: 315.33

Molecular Weight (Monoisotopic): 315.1331

AlogP: 2.02

#Rotatable Bonds: 5

Polar Surface Area: 121.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.37

CX LogP: 1.07

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -0.78

References

1. Gangjee A, Devraj R, McGuire JJ, Kisliuk RL, Queener SF, Barrows LR..  (1994)  Classical and nonclassical furo[2,3-d]pyrimidines as novel antifolates: synthesis and biological activities.,  37  (8): [PMID:8164259] [10.1021/jm00034a015]

Source

Source(1):

• Scientific Literature