ID: ALA5180285

Max Phase: Preclinical

Molecular Formula: C13H13N5OS

Molecular Weight: 287.35

Representations

Canonical SMILES:  Cc1ncsc1CCOc1cnc(-c2ccn[nH]2)nc1

Standard InChI:  InChI=1S/C13H13N5OS/c1-9-12(20-8-16-9)3-5-19-10-6-14-13(15-7-10)11-2-4-17-18-11/h2,4,6-8H,3,5H2,1H3,(H,17,18)

Standard InChI Key:  SZXAGSIBFCEYCO-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: 287.35

Molecular Weight (Monoisotopic): 287.0841

AlogP: 2.25

#Rotatable Bonds: 5

Polar Surface Area: 76.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.63

CX Basic pKa: 3.14

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.96

References

1. Kawamura M, Kobashi Y, Tanaka H, Bohno-Mikami A, Hamada M, Ito Y, Hirata T, Ohara H, Kojima N, Koretsune H, Gunji E, Fukunaga T, Inatani S, Hasegawa Y, Suzuki A, Takahashi T, Kakinuma H..  (2022)  Discovery of Novel Pyrazolylpyridine Derivatives for 20-Hydroxyeicosatetraenoic Acid Synthase Inhibitors with Selective CYP4A11/4F2 Inhibition.,  65  (21.0): [PMID:36318660] [10.1021/acs.jmedchem.2c01089]

Source

Source(1):

• Scientific Literature