SID22401135

ID: ALA1613323

Chembl Id: CHEMBL1613323

PubChem CID: 15944745

Max Phase: Preclinical

Molecular Formula: C24H27N3OS

Molecular Weight: 359.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCO.Cc1cc(C)n(CCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1

Standard InChI:  InChI=1S/C22H21N3S.C2H6O/c1-16-14-17(2)25(24-16)13-12-22-23-21(15-26-22)20-10-8-19(9-11-20)18-6-4-3-5-7-18;1-2-3/h3-11,14-15H,12-13H2,1-2H3;3H,2H2,1H3

Standard InChI Key:  IWSLPEXWSRVODY-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: 359.50

Molecular Weight (Monoisotopic): 359.1456

AlogP: 5.53

#Rotatable Bonds: 5

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays