SID500552

ID: ALA1981661

Chembl Id: CHEMBL1981661

PubChem CID: 369387

Max Phase: Preclinical

Molecular Formula: C14H11NOS

Molecular Weight: 241.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c2nc3ccccc3sc-2cc(=O)c1C

Standard InChI:  InChI=1S/C14H11NOS/c1-8-9(2)14-13(7-11(8)16)17-12-6-4-3-5-10(12)15-14/h3-7H,1-2H3

Standard InChI Key:  HUPHNKJOBUKSOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1981661

   1,2-Dimethyl-phenothiazone

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: 241.31

Molecular Weight (Monoisotopic): 241.0561

AlogP: 3.38

#Rotatable Bonds: 0

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.87

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.56

Np Likeness Score: -0.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays