SID51085524

ID: ALA1307663

Chembl Id: CHEMBL1307663

PubChem CID: 16806298

Max Phase: Preclinical

Molecular Formula: C22H24ClN3O3S

Molecular Weight: 409.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCc2c(sc(NC(=O)c3cc4ccccc4cc3OC)c2C(N)=O)C1.Cl

Standard InChI:  InChI=1S/C22H23N3O3S.ClH/c1-3-25-9-8-15-18(12-25)29-22(19(15)20(23)26)24-21(27)16-10-13-6-4-5-7-14(13)11-17(16)28-2;/h4-7,10-11H,3,8-9,12H2,1-2H3,(H2,23,26)(H,24,27);1H

Standard InChI Key:  IYYVRFBXLKMHJX-UHFFFAOYSA-N

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: 409.51

Molecular Weight (Monoisotopic): 409.1460

AlogP: 3.64

#Rotatable Bonds: 5

Polar Surface Area: 84.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.74

CX Basic pKa: 6.80

CX LogP: 3.81

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays