ID: ALA69027

Max Phase: Preclinical

Molecular Formula: C33H37N5O7S

Molecular Weight: 647.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2s1)C3)N(C)C(C)=O

Standard InChI:  InChI=1S/C33H37N5O7S/c1-5-17(2)27(37(4)18(3)39)31(44)34-22-14-13-19-9-8-10-20-15-24(38(28(19)20)33(22)45)30(43)35-23(16-26(40)41)29(42)32-36-21-11-6-7-12-25(21)46-32/h6-12,17,22-24,27H,5,13-16H2,1-4H3,(H,34,44)(H,35,43)(H,40,41)/t17-,22-,23-,24-,27-/m0/s1

Standard InChI Key:  HVOVPWXTIYQJLM-ISVXYFABSA-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: 647.75

Molecular Weight (Monoisotopic): 647.2414

AlogP: 2.72

#Rotatable Bonds: 11

Polar Surface Area: 166.08

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.14

CX Basic pKa:

CX LogP: 2.51

CX LogD: -0.56

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.27

Np Likeness Score: -0.32

References

1. Willoughby CA, Bull HG, Garcia-Calvo M, Jiang J, Chapman KT, Thornberry NA..  (2002)  Discovery of potent, selective human granzyme B inhibitors that inhibit CTL mediated apoptosis.,  12  (16): [PMID:12127536] [10.1016/s0960-894x(02)00363-3]

Source

Source(1):

• Scientific Literature