SID4253916

ID: ALA1437648

Chembl Id: CHEMBL1437648

Cas Number: 16140-27-5

PubChem CID: 72827

Max Phase: Preclinical

Molecular Formula: C21H24N2O2S

Molecular Weight: 368.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2sc2c(CO)ccc(NCCN3CCCCC3)c12

Standard InChI:  InChI=1S/C21H24N2O2S/c24-14-15-8-9-17(22-10-13-23-11-4-1-5-12-23)19-20(25)16-6-2-3-7-18(16)26-21(15)19/h2-3,6-9,22,24H,1,4-5,10-14H2

Standard InChI Key:  WKUYEBVLTZDQDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1437648

   9H-Thioxanthen-9-one, 4-(hydroxymethyl)-1-[[2-(1-piperidinyl)ethyl]amino]-

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: 368.50

Molecular Weight (Monoisotopic): 368.1558

AlogP: 3.80

#Rotatable Bonds: 5

Polar Surface Area: 52.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.99

CX LogP: 3.87

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.05

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays