ID: ALA3422254

Max Phase: Preclinical

Molecular Formula: C13H19NNaO5P

Molecular Weight: 301.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(O)C(=O)CC(CCc1ccccc1)CP(=O)([O-])O.[Na+]

Standard InChI:  InChI=1S/C13H20NO5P.Na/c1-14(16)13(15)9-12(10-20(17,18)19)8-7-11-5-3-2-4-6-11;/h2-6,12,16H,7-10H2,1H3,(H2,17,18,19);/q;+1/p-1

Standard InChI Key:  WIDHWCMTCJUPKN-UHFFFAOYSA-M

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: 301.28

Molecular Weight (Monoisotopic): 301.1079

AlogP: 1.65

#Rotatable Bonds: 7

Polar Surface Area: 98.07

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.81

CX Basic pKa:

CX LogP: 0.50

CX LogD: -1.88

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.40

Np Likeness Score: 0.28

References

1. Chofor R, Sooriyaarachchi S, Risseeuw MD, Bergfors T, Pouyez J, Johny C, Haymond A, Everaert A, Dowd CS, Maes L, Coenye T, Alex A, Couch RD, Jones TA, Wouters J, Mowbray SL, Van Calenbergh S..  (2015)  Synthesis and bioactivity of β-substituted fosmidomycin analogues targeting 1-deoxy-D-xylulose-5-phosphate reductoisomerase.,  58  (7): [PMID:25781377] [10.1021/jm5014264]

Source

Source(1):

• Scientific Literature