ID: ALA3272501

Max Phase: Preclinical

Molecular Formula: C19H25ClN8O

Molecular Weight: 416.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1.CN(C)C=O

Standard InChI:  InChI=1S/C16H18ClN7.C3H7NO/c1-9(2)24(12-5-3-10(17)4-6-12)8-11-7-20-15-13(21-11)14(18)22-16(19)23-15;1-4(2)3-5/h3-7,9H,8H2,1-2H3,(H4,18,19,20,22,23);3H,1-2H3

Standard InChI Key:  YRWQXMWUTWGJSN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 416.92

Molecular Weight (Monoisotopic): 416.1840

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Worth DF, Johnson J, Elslager EF, Werbel LM..  (1978)  Folate antagonists. 10. Synthesis and antimalarial effects of 6-[[(aryl and aralkyl)amino]methyl]-2,4-pteridinediamines and -pteridinediamine 8-oxides.,  21  (4): [PMID:349157] [10.1021/jm00202a003]

Source

Source(1):

• Scientific Literature