ID: ALA5091624

Max Phase: Preclinical

Molecular Formula: C13H7FN4S

Molecular Weight: 270.29

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1cc(-c2nc3[nH]c4ccncc4c3s2)ccn1

Standard InChI:  InChI=1S/C13H7FN4S/c14-10-5-7(1-4-16-10)13-18-12-11(19-13)8-6-15-3-2-9(8)17-12/h1-6,17H

Standard InChI Key:  FZEZSALLNCVUHE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 270.29

Molecular Weight (Monoisotopic): 270.0375

AlogP: 3.37

#Rotatable Bonds: 1

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.26

CX Basic pKa: 7.74

CX LogP: 2.35

CX LogD: 1.93

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.54

Np Likeness Score: -1.42

References

1. Kroth H, Oden F, Serra AM, Molette J, Mueller A, Berndt M, Capotosti F, Gabellieri E, Schmitt-Willich H, Hickman D, Pfeifer A, Dinkelborg L, Stephens A..  (2021)  Structure-activity relationship around PI-2620 highlights the importance of the nitrogen atom position in the tricyclic core.,  52  [PMID:34839158] [10.1016/j.bmc.2021.116528]

Source

Source(1):

• Scientific Literature