ID: ALA5281943

Max Phase: Preclinical

Molecular Formula: C20H15N7S2

Molecular Weight: 417.52

Representations

Canonical SMILES:  CSc1nn2c(-c3cccs3)c(C#N)c(N)nc2c1-c1nc2ccccc2n1C

Standard InChI:  InChI=1S/C20H15N7S2/c1-26-13-7-4-3-6-12(13)23-18(26)15-19-24-17(22)11(10-21)16(14-8-5-9-29-14)27(19)25-20(15)28-2/h3-9H,1-2H3,(H2,22,24)

Standard InChI Key:  USQNAFRIHBGTPU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 417.52

Molecular Weight (Monoisotopic): 417.0830

AlogP: 4.19

#Rotatable Bonds: 3

Polar Surface Area: 97.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.92

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.71

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature