ID: ALA5076207

PubChem CID: 166626116

Max Phase: Preclinical

Molecular Formula: C32H39N3O9

Molecular Weight: 609.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OCC(=O)O[C@@H]1C[C@@H](C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3C2)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@]2(O)C(=O)[C@@H](O)C3

Standard InChI:  InChI=1S/C32H39N3O9/c1-18-10-12-31-15-24(37)27(39)32(31,42)30(18,4)25(44-26(38)17-43-20(3)36)14-23(19(31)2)21-11-13-33-28(40)35(29(41)34(33)16-21)22-8-6-5-7-9-22/h5-9,11,18-19,23-25,37,42H,10,12-17H2,1-4H3/t18-,19+,23-,24+,25-,30+,31+,32-/m1/s1

Standard InChI Key:  NZWATKANNCPYJC-DVRFDCPFSA-N

Molfile:  

 
     RDKit          2D

 44 49  0  0  0  0  0  0  0  0999 V2000
    0.4673   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -2.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -3.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -3.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -3.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143   -3.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -4.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -2.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -1.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    1.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    0.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    3.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    3.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    2.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    1.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -1.1387    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
 41 42  1  0
 42 43  2  0
 42 44  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5076207

   ---

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: 609.68

Molecular Weight (Monoisotopic): 609.2686

AlogP: 1.36

#Rotatable Bonds: 5

Polar Surface Area: 159.06

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.20

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.38

Np Likeness Score: 1.48

References

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

Source

Source(1):

• Patent Bioactivity Data