ID: ALA5079094

PubChem CID: 164710695

Max Phase: Preclinical

Molecular Formula: C31H39N3O7

Molecular Weight: 565.67

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H39N3O7/c1-18-11-13-30-16-24(40-5)26(36)31(30,39)29(18,4)25(41-20(3)35)15-23(19(30)2)21-12-14-32-27(37)34(28(38)33(32)17-21)22-9-7-6-8-10-22/h6-10,12,18-19,23-25,39H,11,13-17H2,1-5H3/t18-,19+,23-,24+,25-,29+,30+,31-/m1/s1

Standard InChI Key:  HHIJMNKZMQVUFD-GHRISSMUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5079094

   ---

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: 565.67

Molecular Weight (Monoisotopic): 565.2788

AlogP: 2.47

#Rotatable Bonds: 4

Polar Surface Area: 121.76

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.24

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.45

Np Likeness Score: 1.55

References

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

Source

Source(1):

• Patent Bioactivity Data