SID99367991

ID: ALA1704063

Chembl Id: CHEMBL1704063

PubChem CID: 46907746

Max Phase: Preclinical

Molecular Formula: C17H20N4O3S

Molecular Weight: 360.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)C1CCN(c2nnc(-c3ccc4c(c3)OCCCO4)s2)CC1

Standard InChI:  InChI=1S/C17H20N4O3S/c18-15(22)11-4-6-21(7-5-11)17-20-19-16(25-17)12-2-3-13-14(10-12)24-9-1-8-23-13/h2-3,10-11H,1,4-9H2,(H2,18,22)

Standard InChI Key:  SOEKKIGHJIUXSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1704063

   1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3,4-thiadiazol-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: 360.44

Molecular Weight (Monoisotopic): 360.1256

AlogP: 2.07

#Rotatable Bonds: 3

Polar Surface Area: 90.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.56

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.90

Np Likeness Score: -1.66

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