Ferroptocide

ID: ALA5280413

Max Phase: Preclinical

Molecular Formula: C30H36ClN3O7

Molecular Weight: 586.09

Names and Identifiers

Canonical SMILES:  CC1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@H](OC(=O)CCl)C[C@@H](C1=CCn2c(=O)n(-c4ccccc4)c(=O)n2C1)[C@@H]3C

Standard InChI:  InChI=1S/C30H36ClN3O7/c1-17-9-11-29-14-22(35)25(37)30(29,40)28(17,3)23(41-24(36)15-31)13-21(18(29)2)19-10-12-32-26(38)34(27(39)33(32)16-19)20-7-5-4-6-8-20/h4-8,10,17-18,21-23,35,40H,9,11-16H2,1-3H3/t17?,18-,21+,22-,23+,28-,29-,30+/m0/s1

Standard InChI Key:  LLYJISDUHFXOHK-RYOXJCFPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280413

   ---

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: 586.09

Molecular Weight (Monoisotopic): 585.2242

AlogP: 2.03

#Rotatable Bonds: 4

Polar Surface Area: 132.76

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.20

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: 1.48

References

1. Yin L, Liu P, Jin Y, Ning Z, Yang Y, Gao H..  (2022)  Ferroptosis-related small-molecule compounds in cancer therapy: Strategies and applications.,  244  [PMID:36332549] [10.1016/j.ejmech.2022.114861]

Source

Source(1):

• Scientific Literature