ID: ALA5094482

PubChem CID: 164710704

Max Phase: Preclinical

Molecular Formula: C32H38ClN3O8

Molecular Weight: 628.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](OC(=O)CCl)C[C@@H](C4=CCn5c(=O)n(-c6ccccc6)c(=O)n5C4)[C@@H]2C)[C@]3(O)C1=O

Standard InChI:  InChI=1S/C32H38ClN3O8/c1-18-10-12-31-15-24(43-20(3)37)27(39)32(31,42)30(18,4)25(44-26(38)16-33)14-23(19(31)2)21-11-13-34-28(40)36(29(41)35(34)17-21)22-8-6-5-7-9-22/h5-9,11,18-19,23-25,42H,10,12-17H2,1-4H3/t18-,19+,23-,24+,25-,30+,31+,32-/m1/s1

Standard InChI Key:  GRLGFWMIZONOEE-DVRFDCPFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5094482

   ---

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: 628.12

Molecular Weight (Monoisotopic): 627.2347

AlogP: 2.61

#Rotatable Bonds: 5

Polar Surface Area: 138.83

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.23

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.30

Np Likeness Score: 1.46

References

1.  (2020)  Compounds that induce ferroptic cell death, 

Source

Source(1):

• Patent Bioactivity Data