ID: ALA5267240

Max Phase: Preclinical

Molecular Formula: C19H17N3S2

Molecular Weight: 351.50

Representations

Canonical SMILES:  c1cnc(SCCCN2c3ccccc3Sc3ccccc32)nc1

Standard InChI:  InChI=1S/C19H17N3S2/c1-3-9-17-15(7-1)22(16-8-2-4-10-18(16)24-17)13-6-14-23-19-20-11-5-12-21-19/h1-5,7-12H,6,13-14H2

Standard InChI Key:  XIZAZBMWVPAVPH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 351.50

Molecular Weight (Monoisotopic): 351.0864

AlogP: 5.26

#Rotatable Bonds: 5

Polar Surface Area: 29.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.80

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.36

Np Likeness Score: -1.52

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