SID520497

ID: ALA1965733

Chembl Id: CHEMBL1965733

PubChem CID: 389236

Max Phase: Preclinical

Molecular Formula: C14H11NO3S

Molecular Weight: 273.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2oc(=O)c(-c3csc(C)n3)cc2c1

Standard InChI:  InChI=1S/C14H11NO3S/c1-8-15-12(7-19-8)11-6-9-5-10(17-2)3-4-13(9)18-14(11)16/h3-7H,1-2H3

Standard InChI Key:  LIAJMGUHCYPMTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1965733

   6-Methoxy-3-(2-methyl-1,3-thiazol-4-yl)-2H-chromen-2-one

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: 273.31

Molecular Weight (Monoisotopic): 273.0460

AlogP: 3.23

#Rotatable Bonds: 2

Polar Surface Area: 52.33

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.31

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -0.91

References

1. PubChem BioAssay data set, 

2. Ran T, Xiao R, Huang Q, Yuan H, Lu T, Liu W..  (2019)  In Silico Discovery of JMJD6 Inhibitors for Cancer Treatment.,  10  (12): [PMID:31857835] [10.1021/acsmedchemlett.9b00264]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays