3-Phenothiazin-10-yl-propylamine

ID: ALA288110

Chembl Id: CHEMBL288110

Cas Number: 2095-21-8

PubChem CID: 11079240

Max Phase: Preclinical

Molecular Formula: C15H16N2S

Molecular Weight: 256.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCN1c2ccccc2Sc2ccccc21

Standard InChI:  InChI=1S/C15H16N2S/c16-10-5-11-17-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)17/h1-4,6-9H,5,10-11,16H2

Standard InChI Key:  OJPDZEFBOMRMTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA288110

   3-(10H-phenothiazin-10-yl)propan-1-amine

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: 256.37

Molecular Weight (Monoisotopic): 256.1034

AlogP: 3.64

#Rotatable Bonds: 3

Polar Surface Area: 29.26

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 3.12

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.91

Np Likeness Score: -0.77

References

1. Chan C, Yin H, Garforth J, McKie JH, Jaouhari R, Speers P, Douglas KT, Rock PJ, Yardley V, Croft SL, Fairlamb AH..  (1998)  Phenothiazine inhibitors of trypanothione reductase as potential antitrypanosomal and antileishmanial drugs.,  41  (2): [PMID:9457238] [10.1021/jm960814j]

2. Kolaczkowski M, Kolaczkowska A, Motohashi N, Michalak K..  (2009)  New high-throughput screening assay to reveal similarities and differences in inhibitory sensitivities of multidrug ATP-binding cassette transporters.,  53  (4): [PMID:19188399] [10.1128/aac.00956-08]

Source

Source(1):

• Scientific Literature