ID: ALA3422846

Max Phase: Preclinical

Molecular Formula: C8H10NO6P

Molecular Weight: 247.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(Cc1ccc[n+]([O-])c1)P(=O)(O)O

Standard InChI:  InChI=1S/C8H10NO6P/c10-8(11)7(16(13,14)15)4-6-2-1-3-9(12)5-6/h1-3,5,7H,4H2,(H,10,11)(H2,13,14,15)

Standard InChI Key:  MPFCOMSKNXMAMH-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: 247.14

Molecular Weight (Monoisotopic): 247.0246

AlogP: -0.51

#Rotatable Bonds: 4

Polar Surface Area: 121.77

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.69

CX Basic pKa: 0.94

CX LogP: -2.41

CX LogD: -7.74

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.37

Np Likeness Score: -0.01

References

1. Zhou X, Born EJ, Allen C, Holstein SA, Wiemer DF..  (2015)  N-Oxide derivatives of 3-(3-pyridyl)-2-phosphonopropanoic acids as potential inhibitors of Rab geranylgeranylation.,  25  (11): [PMID:25935643] [10.1016/j.bmcl.2015.04.021]

Source

Source(1):

• Scientific Literature