ID: ALA1806690

Max Phase: Preclinical

Molecular Formula: C25H23N5O2

Molecular Weight: 425.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(C)nn2-c2cc3nc(C)cc(-c4ccc(OC)cc4)n3n2)cc1

Standard InChI:  InChI=1S/C25H23N5O2/c1-16-13-22(18-5-9-20(31-3)10-6-18)29-24(26-16)15-25(28-29)30-23(14-17(2)27-30)19-7-11-21(32-4)12-8-19/h5-15H,1-4H3

Standard InChI Key:  NSHNCBBZVKTKSJ-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: 425.49

Molecular Weight (Monoisotopic): 425.1852

AlogP: 4.88

#Rotatable Bonds: 5

Polar Surface Area: 66.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.20

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.16

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