ID: ALA483958

Max Phase: Preclinical

Molecular Formula: C19H24N2O5

Molecular Weight: 360.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@H]1CC[C@@H]1NC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C19H24N2O5/c1-25-18(23)14-8-10-16(14)20-17(22)13-7-9-15(13)21-19(24)26-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,22)(H,21,24)/t13-,14-,15+,16+/m1/s1

Standard InChI Key:  KOBVCLORGCSZKP-WCVJEAGWSA-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: 360.41

Molecular Weight (Monoisotopic): 360.1685

AlogP: 1.76

#Rotatable Bonds: 6

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -0.07

References

1. Fernández D, Torres E, Avilés FX, Ortuño RM, Vendrell J..  (2009)  Cyclobutane-containing peptides: evaluation as novel metallocarboxypeptidase inhibitors and modelling of their mode of action.,  17  (11): [PMID:19414265] [10.1016/j.bmc.2009.04.035]

Source

Source(1):

• Scientific Literature