ID: ALA390570

Max Phase: Preclinical

Molecular Formula: C8H15N3O2

Molecular Weight: 185.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N)C(=O)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C8H15N3O2/c1-5(9)8(13)11-4-2-3-6(11)7(10)12/h5-6H,2-4,9H2,1H3,(H2,10,12)/t5-,6-/m0/s1

Standard InChI Key:  OCUQILXOPJOUAM-WDSKDSINSA-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: 185.23

Molecular Weight (Monoisotopic): 185.1164

AlogP: -1.19

#Rotatable Bonds: 2

Polar Surface Area: 89.42

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.08

CX LogP: -1.65

CX LogD: -2.41

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.57

Np Likeness Score: -0.65

References

1. Ganellin CR, Bishop PB, Bambal RB, Chan SM, Leblond B, Moore AN, Zhao L, Bourgeat P, Rose C, Vargas F, Schwartz JC..  (2005)  Inhibitors of tripeptidyl peptidase II. 3. Derivation of butabindide by successive structure optimizations leading to a potential general approach to designing exopeptidase inhibitors.,  48  (23): [PMID:16279793] [10.1021/jm0500830]

Source

Source(1):

• Scientific Literature