ID: ALA5094281

PubChem CID: 164710689

Max Phase: Preclinical

Molecular Formula: C30H36FN3O7

Molecular Weight: 569.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@H](OC(=O)CF)C[C@@H](C1=CCn2c(=O)n(-c4ccccc4)c(=O)n2C1)[C@@H]3C

Standard InChI:  InChI=1S/C30H36FN3O7/c1-17-9-11-29-14-22(35)25(37)30(29,40)28(17,3)23(41-24(36)15-31)13-21(18(29)2)19-10-12-32-26(38)34(27(39)33(32)16-19)20-7-5-4-6-8-20/h4-8,10,17-18,21-23,35,40H,9,11-16H2,1-3H3/t17-,18+,21-,22+,23-,28+,29+,30-/m1/s1

Standard InChI Key:  ZIFUNACRVTTXQK-GOCONZMPSA-N

Molfile:  

 
     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.2162   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -2.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -3.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -3.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -3.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -3.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -4.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -2.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -1.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    1.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    2.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    3.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    3.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    2.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    1.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -1.5051    0.0000 F   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
M  END

Alternative Forms

1. Parent:

   

   ALA5094281

   ---

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: 569.63

Molecular Weight (Monoisotopic): 569.2537

AlogP: 1.77

#Rotatable Bonds: 4

Polar Surface Area: 132.76

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.20

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.42

Np Likeness Score: 1.44

References

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

Source

Source(1):

• Patent Bioactivity Data