ID: ALA4291501

Max Phase: Preclinical

Molecular Formula: C21H22N8O2

Molecular Weight: 418.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(NN=C(C#N)C#N)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C21H22N8O2/c1-5-31-21(30)18-17(13-6-8-15(9-7-13)29(3)4)16-12(2)25-27-19(16)24-20(18)28-26-14(10-22)11-23/h6-9,17,28H,5H2,1-4H3,(H2,24,25,27)

Standard InChI Key:  CPODIDHEJGBBOF-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: 418.46

Molecular Weight (Monoisotopic): 418.1866

AlogP: 2.11

#Rotatable Bonds: 6

Polar Surface Area: 142.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.38

CX Basic pKa: 4.89

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.07

References

1. El-Gohary NS, Shaaban MI..  (2018)  Design, synthesis, antimicrobial, antiquorum-sensing and antitumor evaluation of new series of pyrazolopyridine derivatives.,  157  [PMID:30138804] [10.1016/j.ejmech.2018.08.008]

Source

Source(1):

• Scientific Literature