ID: ALA1806687

Max Phase: Preclinical

Molecular Formula: C13H15N5

Molecular Weight: 241.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)n2nc(-n3nc(C)cc3C)cc2n1

Standard InChI:  InChI=1S/C13H15N5/c1-8-5-10(3)17-12(14-8)7-13(16-17)18-11(4)6-9(2)15-18/h5-7H,1-4H3

Standard InChI Key:  BJFZJSOSNBCIEB-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: 241.30

Molecular Weight (Monoisotopic): 241.1327

AlogP: 2.15

#Rotatable Bonds: 1

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.63

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -2.40

References

1. Aggarwal R, Sumran G, Garg N, Aggarwal A..  (2011)  A regioselective synthesis of some new pyrazol-1'-ylpyrazolo[1,5-a]pyrimidines in aqueous medium and their evaluation as antimicrobial agents.,  46  (7): [PMID:21558044] [10.1016/j.ejmech.2011.04.041]

Source

Source(1):

• Scientific Literature