SID22405132

ID: ALA1995377

Chembl Id: CHEMBL1995377

PubChem CID: 135490425

Max Phase: Preclinical

Molecular Formula: C17H16N4S

Molecular Weight: 308.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1

Standard InChI:  InChI=1S/C17H16N4S/c1-12-5-4-6-14(9-12)20-17(22)21-19-11-13-10-18-16-8-3-2-7-15(13)16/h2-11,18H,1H3,(H2,20,21,22)/b19-11+

Standard InChI Key:  CSXGKNYVJLTPOJ-YBFXNURJSA-N

Alternative Forms

1. Parent:

   

   ALA1995377

   ---

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: 308.41

Molecular Weight (Monoisotopic): 308.1096

AlogP: 3.80

#Rotatable Bonds: 3

Polar Surface Area: 52.21

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.40

CX Basic pKa: 2.39

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.39

Np Likeness Score: -1.91

References

1. PubChem BioAssay data set, 

2. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ..  (2016)  Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.,  26  (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays