7-(Dimethylamino)-2-nonyl-3H-phenothiazin-3-one

ID: ALA4760943

Chembl Id: CHEMBL4760943

PubChem CID: 162659807

Max Phase: Preclinical

Molecular Formula: C23H30N2OS

Molecular Weight: 382.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O

Standard InChI:  InChI=1S/C23H30N2OS/c1-4-5-6-7-8-9-10-11-17-14-20-23(16-21(17)26)27-22-15-18(25(2)3)12-13-19(22)24-20/h12-16H,4-11H2,1-3H3

Standard InChI Key:  CJCZBBASBWBIEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4760943

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 382.57

Molecular Weight (Monoisotopic): 382.2079

AlogP: 6.12

#Rotatable Bonds: 9

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.11

CX LogP: 6.61

CX LogD: 6.61

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: -0.84

References

1. Liu J,Bandyopadhyay I,Zheng L,Khdour OM,Hecht SM.  (2020)  Antiferroptotic Activity of Phenothiazine Analogues: A Novel Therapeutic Strategy for Oxidative Stress Related Disease.,  11  (11): [PMID:33214825] [10.1021/acsmedchemlett.0c00293]

Source

Source(1):

• Scientific Literature