3-(2-Chloro-10H-phenothiazin-10-yl)-N,N-bis(4-fluorophenyl)proponamide

ID: ALA5192898

Chembl Id: CHEMBL5192898

PubChem CID: 164886633

Max Phase: Preclinical

Molecular Formula: C27H19ClF2N2OS

Molecular Weight: 492.98

Names and Identifiers

Canonical SMILES:  O=C(CCN1c2ccccc2Sc2ccc(Cl)cc21)N(c1ccc(F)cc1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C27H19ClF2N2OS/c28-18-5-14-26-24(17-18)31(23-3-1-2-4-25(23)34-26)16-15-27(33)32(21-10-6-19(29)7-11-21)22-12-8-20(30)9-13-22/h1-14,17H,15-16H2

Standard InChI Key:  ZFFNQHQEQWDWBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192898

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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: 492.98

Molecular Weight (Monoisotopic): 492.0875

AlogP: 7.98

#Rotatable Bonds: 5

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.41

CX LogD: 7.41

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.46

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