ID: ALA509338

Max Phase: Preclinical

Molecular Formula: C5H12NO3P

Molecular Weight: 165.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CP(=O)(O)[C@]1(O)C[C@H](N)C1

Standard InChI:  InChI=1S/C5H12NO3P/c1-10(8,9)5(7)2-4(6)3-5/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,5+

Standard InChI Key:  HUOKOKUZUHBRQT-SYDPRGILSA-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: 165.13

Molecular Weight (Monoisotopic): 165.0555

AlogP: -0.30

#Rotatable Bonds: 1

Polar Surface Area: 83.55

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.27

CX Basic pKa: 9.78

CX LogP: -2.34

CX LogD: -2.34

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.47

Np Likeness Score: 0.90

References

1. Kumar RJ, Chebib M, Hibbs DE, Kim HL, Johnston GA, Salam NK, Hanrahan JR..  (2008)  Novel gamma-aminobutyric acid rho1 receptor antagonists; synthesis, pharmacological activity and structure-activity relationships.,  51  (13): [PMID:18528996] [10.1021/jm7015842]

Source

Source(1):

• Scientific Literature