ID: ALA69482

Max Phase: Preclinical

Molecular Formula: C19H26N4O7

Molecular Weight: 422.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(C)=O)C(=O)Nc1cccn(CC(=O)N[C@H](C=O)CC(=O)O)c1=O

Standard InChI:  InChI=1S/C19H26N4O7/c1-4-11(2)17(20-12(3)25)18(29)22-14-6-5-7-23(19(14)30)9-15(26)21-13(10-24)8-16(27)28/h5-7,10-11,13,17H,4,8-9H2,1-3H3,(H,20,25)(H,21,26)(H,22,29)(H,27,28)/t11-,13-,17-/m0/s1

Standard InChI Key:  RDCICWNDKXBQAM-BNLOLNQZSA-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: 422.44

Molecular Weight (Monoisotopic): 422.1801

AlogP: -0.50

#Rotatable Bonds: 11

Polar Surface Area: 163.67

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.90

CX Basic pKa:

CX LogP: -1.89

CX LogD: -5.10

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.57

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