SID49670426

ID: ALA3191452

Chembl Id: CHEMBL3191452

PubChem CID: 9615911

Max Phase: Preclinical

Molecular Formula: C17H14N2O2S

Molecular Weight: 310.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cccs1

Standard InChI:  InChI=1S/C17H14N2O2S/c1-11(16-7-4-8-22-16)18-19-17(21)14-9-12-5-2-3-6-13(12)10-15(14)20/h2-10,20H,1H3,(H,19,21)/b18-11+

Standard InChI Key:  CGLSATDULSZFJC-WOJGMQOQSA-N

Alternative Forms

1. Parent:

   

   ALA3191452

   3-hydroxy-N'-[(1E)-1-thien-2-ylethylidene]-2-naphthohydrazide

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

Calculated Properties

Molecular Weight: 310.38

Molecular Weight (Monoisotopic): 310.0776

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 61.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.80

CX Basic pKa: 0.34

CX LogP: 4.06

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

2. Kant R, Yang MH, Tseng CH, Yen CH, Li WY, Tyan YC, Chen M, Tzeng CC, Chen WC, You K, Wang WC, Chen YL, Chen YA..  (2021)  Discovery of an Orally Efficacious MYC Inhibitor for Liver Cancer Using a GNMT-Based High-Throughput Screening System and Structure-Activity Relationship Analysis.,  64  (13.0): [PMID:34132534] [10.1021/acs.jmedchem.1c00093]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays