ID: ALA4754158

Max Phase: Preclinical

Molecular Formula: C25H27N3S

Molecular Weight: 401.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(c1ccc(N2CCN(C)CC2)cc1)c1ccc2c(c1)Nc1ccccc1S2

Standard InChI:  InChI=1S/C25H27N3S/c1-18(19-7-10-21(11-8-19)28-15-13-27(2)14-16-28)20-9-12-25-23(17-20)26-22-5-3-4-6-24(22)29-25/h3-12,17-18,26H,13-16H2,1-2H3

Standard InChI Key:  DUFWSQSTMSZBDW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 401.58

Molecular Weight (Monoisotopic): 401.1926

AlogP: 5.80

#Rotatable Bonds: 3

Polar Surface Area: 18.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.94

CX LogP: 5.96

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.96

References

1. Yang W,Liu X,Song C,Ji S,Yang J,Liu Y,You J,Zhang J,Huang S,Cheng W,Shao Z,Li L,Yang S.  (2021)  Structure-activity relationship studies of phenothiazine derivatives as a new class of ferroptosis inhibitors together with the therapeutic effect in an ischemic stroke model.,  209  [PMID:33065375] [10.1016/j.ejmech.2020.112842]

Source

Source(1):

• Scientific Literature