SID99367988

ID: ALA1719232

Chembl Id: CHEMBL1719232

PubChem CID: 46907708

Max Phase: Preclinical

Molecular Formula: C18H23N3O2S

Molecular Weight: 345.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)c1

Standard InChI:  InChI=1S/C18H23N3O2S/c1-12(2)23-15-5-3-4-14(10-15)16-11-20-18(24-16)21-8-6-13(7-9-21)17(19)22/h3-5,10-13H,6-9H2,1-2H3,(H2,19,22)

Standard InChI Key:  IMZSWXAOQBTCCW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1719232

   1-[5-(3-Propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

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: 345.47

Molecular Weight (Monoisotopic): 345.1511

AlogP: 3.30

#Rotatable Bonds: 5

Polar Surface Area: 68.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.93

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.90

Np Likeness Score: -1.72

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