US9045524, 51

ID: ALA3673261

PubChem CID: 44520368

Max Phase: Preclinical

Molecular Formula: C36H46N4O11S

Molecular Weight: 742.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(C)C

Standard InChI:  InChI=1S/C36H46N4O11S/c1-22(2)31(34(44)37-27(19-29(41)49-3)15-16-52(5,47)48)39-35(45)32(26-17-24-13-9-10-14-25(24)18-26)40-33(43)28(20-30(42)50-4)38-36(46)51-21-23-11-7-6-8-12-23/h6-16,22,26-28,31-32H,17-21H2,1-5H3,(H,37,44)(H,38,46)(H,39,45)(H,40,43)/b16-15+/t27-,28+,31+,32+/m1/s1

Standard InChI Key:  IFAZRBKXOSUJTL-KXARQNLPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3673261

   methyl (E,3S)-3-[[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 742.85

Molecular Weight (Monoisotopic): 742.2884

AlogP: 1.49

#Rotatable Bonds: 17

Polar Surface Area: 212.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.78

CX Basic pKa: ┄

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: 0.14

References

1.  (2015)  Selective caspase inhibitors and uses thereof, 

Source

Source(1):

• BindingDB Database