N-(7-(Dimethylamino)-2-dodecyl-3H-phenothiazin-3-ylidene)-N-methylmethanaminium Iodide

ID: ALA4786190

Chembl Id: CHEMBL4786190

PubChem CID: 162667216

Max Phase: Preclinical

Molecular Formula: C28H42IN3S

Molecular Weight: 452.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]

Standard InChI:  InChI=1S/C28H42N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-16-22-19-25-28(21-26(22)31(4)5)32-27-20-23(30(2)3)17-18-24(27)29-25;/h17-21H,6-16H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  DGRNPIDEJATVNQ-UHFFFAOYSA-M

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: 452.73

Molecular Weight (Monoisotopic): 452.3094

AlogP: 6.96

#Rotatable Bonds: 12

Polar Surface Area: 19.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.12

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.17

Np Likeness Score: -0.79

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