ID: ALA3298038

Max Phase: Preclinical

Molecular Formula: C23H17N7S

Molecular Weight: 423.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2cccs2)nc(N)c1C#N

Standard InChI:  InChI=1S/C23H17N7S/c1-15-21(17-12-19(20-8-5-11-31-20)27-22(25)18(17)13-24)23(29-10-9-26-14-29)30(28-15)16-6-3-2-4-7-16/h2-12,14H,1H3,(H2,25,27)

Standard InChI Key:  NOPZUQOLXLBHMV-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: 423.51

Molecular Weight (Monoisotopic): 423.1266

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 98.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.85

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -2.22

References

1. Kalaria PN, Satasia SP, Avalani JR, Raval DK..  (2014)  Ultrasound-assisted one-pot four-component synthesis of novel 2-amino-3-cyanopyridine derivatives bearing 5-imidazopyrazole scaffold and their biological broadcast.,  83  [PMID:25010936] [10.1016/j.ejmech.2014.06.071]

Source

Source(1):

• Scientific Literature