ID: ALA5083529

PubChem CID: 137530048

Max Phase: Preclinical

Molecular Formula: C29H36ClNO7

Molecular Weight: 546.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCN1C(=O)C2CC=C([C@@H]3C[C@@H](OC(=O)CCl)[C@]4(C)[C@H](C)CC[C@]5(C[C@H](O)C(=O)[C@]54O)[C@H]3C)CC2C1=O

Standard InChI:  InChI=1S/C29H36ClNO7/c1-5-10-31-25(35)18-7-6-17(11-20(18)26(31)36)19-12-22(38-23(33)14-30)27(4)15(2)8-9-28(16(19)3)13-21(32)24(34)29(27,28)37/h1,6,15-16,18-22,32,37H,7-14H2,2-4H3/t15-,16+,18?,19-,20?,21+,22-,27+,28+,29-/m1/s1

Standard InChI Key:  UQINDGRIYWGWCE-OPZZZPQTSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5083529

   ---

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: 546.06

Molecular Weight (Monoisotopic): 545.2180

AlogP: 2.24

#Rotatable Bonds: 4

Polar Surface Area: 121.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.20

CX Basic pKa: ┄

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: 1.57

References

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

Source

Source(1):

• Patent Bioactivity Data