1-amino-2-propylpentylphosphonic acid

ID: ALA3414950

PubChem CID: 11629844

Max Phase: Preclinical

Molecular Formula: C8H20NO3P

Molecular Weight: 209.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(CCC)C(N)P(=O)(O)O

Standard InChI:  InChI=1S/C8H20NO3P/c1-3-5-7(6-4-2)8(9)13(10,11)12/h7-8H,3-6,9H2,1-2H3,(H2,10,11,12)

Standard InChI Key:  PERCJHHIZBJKQX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.6000   -1.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3414950

   (1-Amino-2-propylpentyl)phosphonic acid

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: 209.23

Molecular Weight (Monoisotopic): 209.1181

AlogP: 1.67

#Rotatable Bonds: 6

Polar Surface Area: 83.55

Molecular Species: ZWITTERION

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -0.24

CX Basic pKa: 10.30

CX LogP: 0.03

CX LogD: -0.55

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.58

Np Likeness Score: 0.62

References

1. Arya T, Reddi R, Kishor C, Ganji RJ, Bhukya S, Gumpena R, McGowan S, Drag M, Addlagatta A..  (2015)  Identification of the molecular basis of inhibitor selectivity between the human and streptococcal type I methionine aminopeptidases.,  58  (5): [PMID:25699713] [10.1021/jm501790e]

Source

Source(1):

• Scientific Literature