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

ID: ALA4794302

Chembl Id: CHEMBL4794302

PubChem CID: 162673164

Max Phase: Preclinical

Molecular Formula: C25H36IN3S

Molecular Weight: 410.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]

Standard InChI:  InChI=1S/C25H36N3S.HI/c1-6-7-8-9-10-11-12-13-19-16-22-25(18-23(19)28(4)5)29-24-17-20(27(2)3)14-15-21(24)26-22;/h14-18H,6-13H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  DQNWGHLRFKULFT-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: 410.65

Molecular Weight (Monoisotopic): 410.2624

AlogP: 5.79

#Rotatable Bonds: 9

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: 3.33

CX LogD: 3.33

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: -0.87

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