SID49669584

ID: ALA1385949

Chembl Id: CHEMBL1385949

PubChem CID: 24761488

Max Phase: Preclinical

Molecular Formula: C21H34ClN3OS

Molecular Weight: 412.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1Cl

Standard InChI:  InChI=1S/C21H34ClN3OS/c1-15(2)8-13-25(18-9-11-24(12-10-18)16(3)4)21(27)23-17-6-7-20(26-5)19(22)14-17/h6-7,14-16,18H,8-13H2,1-5H3,(H,23,27)

Standard InChI Key:  HNDWHMKTONQBSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1385949

   3-(3-Chloro-4-methoxy-phenyl)-1-isoamyl-1-(1-isopropyl-4-piperidyl)thiourea

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: 412.04

Molecular Weight (Monoisotopic): 411.2111

AlogP: 5.27

#Rotatable Bonds: 7

Polar Surface Area: 27.74

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.85

CX Basic pKa: 8.84

CX LogP: 5.07

CX LogD: 3.62

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.85

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays