US9045524, 88

ID: ALA3678069

PubChem CID: 44520167

Max Phase: Preclinical

Molecular Formula: C34H41N5O11S

Molecular Weight: 727.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O

Standard InChI:  InChI=1S/C34H41N5O11S/c1-20(2)30(33(46)36-23(16-28(40)41)13-14-51(3,48)49)39-32(45)26(15-22-18-35-25-12-8-7-11-24(22)25)37-31(44)27(17-29(42)43)38-34(47)50-19-21-9-5-4-6-10-21/h4-14,18,20,23,26-27,30,35H,15-17,19H2,1-3H3,(H,36,46)(H,37,44)(H,38,47)(H,39,45)(H,40,41)(H,42,43)/b14-13+/t23-,26+,27+,30+/m1/s1

Standard InChI Key:  VFANYHPZKZVWGL-ISGROHLWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3678069

   (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid

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: 727.79

Molecular Weight (Monoisotopic): 727.2523

AlogP: 1.62

#Rotatable Bonds: 18

Polar Surface Area: 250.16

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.66

CX Basic pKa: ┄

CX LogP: 0.76

CX LogD: -5.59

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: 0.14

References

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

Source

Source(1):

• BindingDB Database