ID: ALA4245858

Max Phase: Preclinical

Molecular Formula: C14H18N4

Molecular Weight: 242.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N(C)C)nc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C14H18N4/c1-11-9-13(18(2)3)17-14(16-11)15-10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,15,16,17)

Standard InChI Key:  QSQNUZAOYPOYHQ-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: 242.33

Molecular Weight (Monoisotopic): 242.1531

AlogP: 2.46

#Rotatable Bonds: 4

Polar Surface Area: 41.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.85

CX LogP: 2.76

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.66

References

1. Thomas MG, De Rycker M, Cotillo Torrejon I, Thomas J, Riley J, Spinks D, Read KD, Miles TJ, Gilbert IH, Wyatt PG..  (2018)  2,4-Diamino-6-methylpyrimidines for the potential treatment of Chagas' disease.,  28  (18): [PMID:30104093] [10.1016/j.bmcl.2018.08.005]

Source

Source(1):

• Scientific Literature