4-chloro-N'-(2-(quinolin-2-ylthio)acetyl)benzohydrazide

ID: ALA4742771

Chembl Id: CHEMBL4742771

Cas Number: 326921-25-9

PubChem CID: 3115384

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O2S

Molecular Weight: 371.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CSc1ccc2ccccc2n1)NNC(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H14ClN3O2S/c19-14-8-5-13(6-9-14)18(24)22-21-16(23)11-25-17-10-7-12-3-1-2-4-15(12)20-17/h1-10H,11H2,(H,21,23)(H,22,24)

Standard InChI Key:  BWTKIGGLLXUFSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4742771

   4-chloro-N'-(2-quinolin-2-ylsulfanylacetyl)benzohydrazide

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

Calculated Properties

Molecular Weight: 371.85

Molecular Weight (Monoisotopic): 371.0495

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.54

CX Basic pKa: 2.70

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.88

References

1. Ma Y,Luo Q,Fu J,Che Y,Guo F,Mei L,Zhang Q,Li Y,Yang H.  (2020)  Discovery of an Inhibitor for the TREK-1 Channel Targeting an Intermediate Transition State of Channel Gating.,  63  (19.0): [PMID:32877186] [10.1021/acs.jmedchem.0c00842]

Source

Source(1):

• Scientific Literature