ID: ALA5090711

PubChem CID: 164710690

Max Phase: Preclinical

Molecular Formula: C31H37Cl2N3O7

Molecular Weight: 634.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H37Cl2N3O7/c1-17-10-12-30-15-22(42-4)24(37)31(30,41)29(17,3)23(43-26(38)25(32)33)14-21(18(30)2)19-11-13-34-27(39)36(28(40)35(34)16-19)20-8-6-5-7-9-20/h5-9,11,17-18,21-23,25,41H,10,12-16H2,1-4H3/t17-,18+,21-,22+,23-,29+,30+,31-/m1/s1

Standard InChI Key:  ISIJNDZESDMZIN-MZPYIYDISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5090711

   ---

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: 634.56

Molecular Weight (Monoisotopic): 633.2009

AlogP: 3.25

#Rotatable Bonds: 5

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: 4.45

CX LogD: 4.45

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: 1.41

References

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

Source

Source(1):

• Patent Bioactivity Data