ID: ALA5086227

PubChem CID: 164710687

Max Phase: Preclinical

Molecular Formula: C31H38ClN3O7

Molecular Weight: 600.11

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H38ClN3O7/c1-18-10-12-30-15-23(41-4)26(37)31(30,40)29(18,3)24(42-25(36)16-32)14-22(19(30)2)20-11-13-33-27(38)35(28(39)34(33)17-20)21-8-6-5-7-9-21/h5-9,11,18-19,22-24,40H,10,12-17H2,1-4H3/t18-,19+,22-,23+,24-,29+,30+,31-/m1/s1

Standard InChI Key:  URTRMEKMXHJXNC-LBLBCYCBSA-N

Molfile:  

 
     RDKit          2D

 42 47  0  0  0  0  0  0  0  0999 V2000
   -0.5880   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -2.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -3.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -3.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -3.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -3.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -4.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -2.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367   -2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -1.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    2.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    3.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    3.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    2.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    1.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -2.8722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -3.7406    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  1  0
 21 23  2  0
 24 14  2  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 14 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 31 29  1  0
 32 31  1  0
 33 32  2  0
 34 33  1  0
 35 34  2  0
 36 35  1  0
 32 37  1  0
 37 36  2  0
 30 38  2  0
 29 39  2  0
  3 40  1  6
 22 41  1  0
 17 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5086227

   ---

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: 600.11

Molecular Weight (Monoisotopic): 599.2398

AlogP: 2.69

#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: 3.71

CX LogD: 3.71

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.32

Np Likeness Score: 1.39

References

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

Source

Source(1):

• Patent Bioactivity Data