ID: ALA5083710

PubChem CID: 164710700

Max Phase: Preclinical

Molecular Formula: C34H39N3O8

Molecular Weight: 617.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](OC(=O)c4ccco4)C[C@@H](C4=CCn5c(=O)n(-c6ccccc6)c(=O)n5C4)[C@@H]2C)[C@]3(O)C1=O

Standard InChI:  InChI=1S/C34H39N3O8/c1-20-12-14-33-18-26(43-4)28(38)34(33,42)32(20,3)27(45-29(39)25-11-8-16-44-25)17-24(21(33)2)22-13-15-35-30(40)37(31(41)36(35)19-22)23-9-6-5-7-10-23/h5-11,13,16,20-21,24,26-27,42H,12,14-15,17-19H2,1-4H3/t20-,21+,24-,26+,27-,32+,33+,34-/m1/s1

Standard InChI Key:  CGARKTIBMSCEBQ-ZGWJIZBKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5083710

   ---

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: 617.70

Molecular Weight (Monoisotopic): 617.2737

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 134.90

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.24

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.34

Np Likeness Score: 1.17

References

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

Source

Source(1):

• Patent Bioactivity Data