(1-aminoethyl)(2-carboxy-1-decyl)phosphinic acid

ID: ALA198796

Chembl Id: CHEMBL198796

Max Phase: Preclinical

Molecular Formula: C13H28NO4P

Molecular Weight: 293.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(CP(=O)(O)C(C)N)C(=O)O

Standard InChI:  InChI=1S/C13H28NO4P/c1-3-4-5-6-7-8-9-12(13(15)16)10-19(17,18)11(2)14/h11-12H,3-10,14H2,1-2H3,(H,15,16)(H,17,18)

Standard InChI Key:  OWSWHFVHBUVQOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA198796

   ---

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: 293.34

Molecular Weight (Monoisotopic): 293.1756

AlogP: 3.01

#Rotatable Bonds: 11

Polar Surface Area: 100.62

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -0.06

CX Basic pKa: 9.87

CX LogP: 1.08

CX LogD: -1.38

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.40

Np Likeness Score: 0.68

References

1. Yang KW, Golich FC, Sigdel TK, Crowder MW..  (2005)  Phosphinate, sulfonate, and sulfonamidate dipeptides as potential inhibitors of Escherichia coli aminopeptidase N.,  15  (23): [PMID:16168644] [10.1016/j.bmcl.2005.08.055]

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box,  [10.6019/CHEMBL4513161]

Source

Source(2):

• Scientific Literature
• CO-ADD antimicrobial screening data