ID: ALA113571

Max Phase: Preclinical

Molecular Formula: C9H22NO2P

Molecular Weight: 207.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCP(=O)(O)CCCN

Standard InChI:  InChI=1S/C9H22NO2P/c1-2-3-4-5-8-13(11,12)9-6-7-10/h2-10H2,1H3,(H,11,12)

Standard InChI Key:  QVUUPQCCYOPHFY-UHFFFAOYSA-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: 207.25

Molecular Weight (Monoisotopic): 207.1388

AlogP: 2.19

#Rotatable Bonds: 8

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.92

CX Basic pKa: 10.21

CX LogP: -0.45

CX LogD: -0.45

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.47

Np Likeness Score: 0.66

References

1. Froestl W, Mickel SJ, von Sprecher G, Diel PJ, Hall RG, Maier L, Strub D, Melillo V, Baumann PA, Bernasconi R..  (1995)  Phosphinic acid analogues of GABA. 2. Selective, orally active GABAB antagonists.,  38  (17): [PMID:7650685] [10.1021/jm00017a016]

2. Howson W, Mistry J, Broekman m, Hills JM.  (1993)  Biological activity of 3-aminopropyl (methyl) phosphinic acid, a potent and selective GABAB agonist with CNS activity,  3  (4): [10.1016/S0960-894X(01)81218-X]

Source

Source(1):

• Scientific Literature