US9045524, 111

ID: ALA3678073

Chembl Id: CHEMBL3678073

PubChem CID: 88216880

Max Phase: Preclinical

Molecular Formula: C36H42N4O11S

Molecular Weight: 738.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)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/C36H42N4O11S/c1-22(2)32(35(47)37-26(19-30(41)42)16-17-52(3,49)50)40-34(46)28(18-25-14-9-13-24-12-7-8-15-27(24)25)38-33(45)29(20-31(43)44)39-36(48)51-21-23-10-5-4-6-11-23/h4-17,22,26,28-29,32H,18-21H2,1-3H3,(H,37,47)(H,38,45)(H,39,48)(H,40,46)(H,41,42)(H,43,44)/b17-16+/t26-,28+,29+,32+/m1/s1

Standard InChI Key:  HYTPBQJCCJPQDT-NDQLTZCHSA-N

Alternative Forms

1. Parent:

   

   ALA3678073

   (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]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: 738.82

Molecular Weight (Monoisotopic): 738.2571

AlogP: 2.30

#Rotatable Bonds: 18

Polar Surface Area: 234.37

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa: ┄

CX LogP: 1.65

CX LogD: -4.69

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: 0.07

References

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

Source

Source(1):

• BindingDB Database