(3-Amino-4-mercapto-butyl)-phosphonic acid

ID: ALA441816

Chembl Id: CHEMBL441816

Cas Number: 766483-80-1

PubChem CID: 10352382

Max Phase: Preclinical

Molecular Formula: C4H12NO3PS

Molecular Weight: 185.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(CS)CCP(=O)(O)O

Standard InChI:  InChI=1S/C4H12NO3PS/c5-4(3-10)1-2-9(6,7)8/h4,10H,1-3,5H2,(H2,6,7,8)

Standard InChI Key:  FFGSNBMDCKODRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA441816

   1-Mercaptomethyl-3-phosphono-propyl-ammonium

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: 185.19

Molecular Weight (Monoisotopic): 185.0276

AlogP: -0.19

#Rotatable Bonds: 4

Polar Surface Area: 83.55

Molecular Species: ZWITTERION

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.79

CX Basic pKa: 10.58

CX LogP: -2.65

CX LogD: -2.70

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.36

Np Likeness Score: 0.66

References

1. Chauvel EN, Llorens-Cortès C, Coric P, Wilk S, Roques BP, Fournié-Zaluski MC..  (1994)  Differential inhibition of aminopeptidase A and aminopeptidase N by new beta-amino thiols.,  37  (18): [PMID:7915326] [10.1021/jm00044a016]

2. Martin L, Cornille F, Coric P, Roques BP, Fournié-Zaluski MC..  (1998)  Beta-amino-thiols inhibit the zinc metallopeptidase activity of tetanus toxin light chain.,  41  (18): [PMID:9719598] [10.1021/jm981015z]

Source

Source(1):

• Scientific Literature