ID: ALA5073225

PubChem CID: 137530045

Max Phase: Preclinical

Molecular Formula: C22H31ClO5

Molecular Weight: 410.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)[C@H](C)CC[C@]3(C[C@H](O)C(=O)[C@]32O)[C@H]1C

Standard InChI:  InChI=1S/C22H31ClO5/c1-6-12(2)15-9-17(28-18(25)11-23)20(5)13(3)7-8-21(14(15)4)10-16(24)19(26)22(20,21)27/h6,13-17,24,27H,1-2,7-11H2,3-5H3/t13-,14+,15+,16+,17-,20+,21+,22-/m1/s1

Standard InChI Key:  REXOMEILVLYYRI-MWRYSWAOSA-N

Molfile:  

 
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.1933    0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -0.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -2.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -0.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -1.1653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  1  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  1
  4 11  1  0
  5 12  1  0
 12 13  1  0
 13 11  1  0
  7 14  1  1
  8 15  1  1
  4 16  1  6
 13 17  1  6
 11 18  2  0
  6 19  1  6
  2 20  1  6
 20 21  1  0
 21 22  2  0
 23 14  2  0
 14 24  1  0
  3 25  1  6
 21 26  1  0
 26 27  1  0
 24 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5073225

   ---

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: 410.94

Molecular Weight (Monoisotopic): 410.1860

AlogP: 3.02

#Rotatable Bonds: 4

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.20

CX Basic pKa: ┄

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: 2.42

References

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

Source

Source(1):

• Patent Bioactivity Data