SID99367992

ID: ALA1712678

Chembl Id: CHEMBL1712678

PubChem CID: 46907676

Max Phase: Preclinical

Molecular Formula: C16H19N3OS2

Molecular Weight: 333.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1ccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)cc1

Standard InChI:  InChI=1S/C16H19N3OS2/c1-21-13-4-2-11(3-5-13)14-10-18-16(22-14)19-8-6-12(7-9-19)15(17)20/h2-5,10,12H,6-9H2,1H3,(H2,17,20)

Standard InChI Key:  ZFIWZVVHNRUILB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1712678

   1-[5-[4-(Methylthio)phenyl]-2-thiazolyl]-4-piperidinecarboxamide

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: 333.48

Molecular Weight (Monoisotopic): 333.0970

AlogP: 3.23

#Rotatable Bonds: 4

Polar Surface Area: 59.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.97

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

2. Xiao J, Marugan JJ, Zheng W, Titus S, Southall N, Cherry JJ, Evans M, Androphy EJ, Austin CP..  (2011)  Discovery, synthesis, and biological evaluation of novel SMN protein modulators.,  54  (18): [PMID:21819082] [10.1021/jm200497t]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays