4-(2-(10H-phenothiazin-10-yl)ethyl)-2-methylmorpholine

ID: ALA5269197

Chembl Id: CHEMBL5269197

Max Phase: Preclinical

Molecular Formula: C19H22N2OS

Molecular Weight: 326.47

Names and Identifiers

Canonical SMILES:  CC1CN(CCN2c3ccccc3Sc3ccccc32)CCO1

Standard InChI:  InChI=1S/C19H22N2OS/c1-15-14-20(12-13-22-15)10-11-21-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)21/h2-9,15H,10-14H2,1H3

Standard InChI Key:  OECARLWSJJMVFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269197

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 326.47

Molecular Weight (Monoisotopic): 326.1453

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 15.71

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.69

CX LogP: 4.07

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.32

References

1. Dai XJ, Zhao LJ, Yang LH, Yang LH, Guo T, Xue LP, Ren HM, Yin ZL, Xiong XP, Zhou Y, Ji SK, Liu HM, Liu HM, Liu Y, Zheng YC..  (2023)  Phenothiazine-Based LSD1 Inhibitor Promotes T-Cell Killing Response of Gastric Cancer Cells.,  66  (6): [PMID:36856685] [10.1021/acs.jmedchem.2c01593]

Source

Source(1):

• Scientific Literature