ID: ALA3357962

Max Phase: Preclinical

Molecular Formula: C19H25N7O3

Molecular Weight: 399.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N

Standard InChI:  InChI=1S/C19H25N7O3/c1-13(2)10-15(24-17(27)12-23-26-21)19(29)25-16(18(28)22-9-8-20)11-14-6-4-3-5-7-14/h3-7,13,15-16H,9-12H2,1-2H3,(H,22,28)(H,24,27)(H,25,29)/t15-,16-/m0/s1

Standard InChI Key:  UGKZDTFZAABPED-HOTGVXAUSA-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: 399.46

Molecular Weight (Monoisotopic): 399.2019

AlogP: 1.19

#Rotatable Bonds: 11

Polar Surface Area: 159.85

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -10.25

CX Basic pKa:

CX LogP: 0.57

CX LogD: 0.46

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.22

Np Likeness Score: -0.33

References

1. Wammes AE, Hendriks TG, Amatdjais-Groenen HI, Wijdeven MA, van Hest JC, van Delft FL, Ritschel T, Rutjes FP..  (2014)  Influence of azide incorporation on binding affinity by small papain inhibitors.,  22  (20): [PMID:24972724] [10.1016/j.bmc.2014.06.001]

Source

Source(1):

• Scientific Literature