ID: ALA3678064

Max Phase: Preclinical

Molecular Formula: C40H43N5O11S

Molecular Weight: 801.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)C(Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O

Standard InChI:  InChI=1S/C40H43N5O11S/c1-25(2)36(39(52)42-29(22-34(46)47)19-20-57(54,55)30-14-7-4-8-15-30)45-38(51)32(21-28-18-17-27-13-9-10-16-31(27)41-28)43-37(50)33(23-35(48)49)44-40(53)56-24-26-11-5-3-6-12-26/h3-20,25,29,32-33,36H,21-24H2,1-2H3,(H,42,52)(H,43,50)(H,44,53)(H,45,51)(H,46,47)(H,48,49)/b20-19+/t29-,32?,33+,36+/m1/s1

Standard InChI Key:  CPFXCSLAAJOPLW-SDRXBJFUSA-N

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

Properties

Molecular Weight: 801.88

Molecular Weight (Monoisotopic): 801.2680

AlogP: 3.12

#Rotatable Bonds: 19

Polar Surface Area: 247.26

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.51

CX Basic pKa: 4.33

CX LogP: 1.93

CX LogD: -3.54

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.08

Np Likeness Score: -0.12

References

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

Source

Source(1):

• BindingDB Database