4-((2-Chloro-10H-phenothiazin-10-yl)methyl)phenol

ID: ALA5195093

Chembl Id: CHEMBL5195093

PubChem CID: 168288411

Max Phase: Preclinical

Molecular Formula: C19H14ClNOS

Molecular Weight: 339.85

Names and Identifiers

Canonical SMILES:  Oc1ccc(CN2c3ccccc3Sc3ccc(Cl)cc32)cc1

Standard InChI:  InChI=1S/C19H14ClNOS/c20-14-7-10-19-17(11-14)21(12-13-5-8-15(22)9-6-13)16-3-1-2-4-18(16)23-19/h1-11,22H,12H2

Standard InChI Key:  PVOCCJMYANJSGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5195093

   ---

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: 339.85

Molecular Weight (Monoisotopic): 339.0485

AlogP: 5.85

#Rotatable Bonds: 2

Polar Surface Area: 23.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.49

CX Basic pKa: ┄

CX LogP: 5.88

CX LogD: 5.87

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.05

References

1. Staerz SD, Jones CL, Tepe JJ..  (2022)  Design, Synthesis, and Biological Evaluation of Potent 20S Proteasome Activators for the Potential Treatment of α-Synucleinopathies.,  65  (9.0): [PMID:35476454] [10.1021/acs.jmedchem.1c02158]

Source

Source(1):

• Scientific Literature