SID99367983

ID: ALA1709231

Chembl Id: CHEMBL1709231

PubChem CID: 46907686

Max Phase: Preclinical

Molecular Formula: C24H25N3O3S

Molecular Weight: 435.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1

Standard InChI:  InChI=1S/C24H25N3O3S/c28-23(26-19-5-2-1-3-6-19)17-9-11-27(12-10-17)24-25-16-22(31-24)18-7-8-20-21(15-18)30-14-4-13-29-20/h1-3,5-8,15-17H,4,9-14H2,(H,26,28)

Standard InChI Key:  JLTGWNGXPNHIFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1709231

   1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]-N-phenylpiperidine-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: 435.55

Molecular Weight (Monoisotopic): 435.1617

AlogP: 4.83

#Rotatable Bonds: 4

Polar Surface Area: 63.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.97

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.57

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