lithium(S)-P-(benzyloxycarbonylamino)methyl-N-(4-methyl-1-oxo-1-(propylamino)pentan-2-yl)phosphonamidate

ID: ALA3409511

Chembl Id: CHEMBL3409511

PubChem CID: 118731669

Max Phase: Preclinical

Molecular Formula: C18H29LiN3O5P

Molecular Weight: 399.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]

Standard InChI:  InChI=1S/C18H30N3O5P.Li/c1-4-10-19-17(22)16(11-14(2)3)21-27(24,25)13-20-18(23)26-12-15-8-6-5-7-9-15;/h5-9,14,16H,4,10-13H2,1-3H3,(H,19,22)(H,20,23)(H2,21,24,25);/q;+1/p-1/t16-;/m0./s1

Standard InChI Key:  UQBCHLZOHZIWJY-NTISSMGPSA-M

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

Calculated Properties

Molecular Weight: 399.43

Molecular Weight (Monoisotopic): 399.1923

AlogP: 2.59

#Rotatable Bonds: 11

Polar Surface Area: 116.76

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.06

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: -0.36

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -0.21

References

1. Nasief NN, Hangauer D..  (2015)  Additivity or cooperativity: which model can predict the influence of simultaneous incorporation of two or more functionalities in a ligand molecule?,  90  [PMID:25559080] [10.1016/j.ejmech.2014.11.056]

2. Cramer J, Krimmer SG, Heine A, Klebe G..  (2017)  Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.,  60  (13): [PMID:28590130] [10.1021/acs.jmedchem.7b00490]

Source

Source(1):

• Scientific Literature