ID: ALA3422249

Max Phase: Preclinical

Molecular Formula: C12H18NO6P

Molecular Weight: 303.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(CC(=O)N(C)O)CP(=O)(O)O)cc1

Standard InChI:  InChI=1S/C12H18NO6P/c1-13(15)12(14)7-10(8-20(16,17)18)9-3-5-11(19-2)6-4-9/h3-6,10,15H,7-8H2,1-2H3,(H2,16,17,18)

Standard InChI Key:  RQUWSSXFXFXTIP-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: 303.25

Molecular Weight (Monoisotopic): 303.0872

AlogP: 1.19

#Rotatable Bonds: 6

Polar Surface Area: 107.30

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.80

CX Basic pKa:

CX LogP: -0.53

CX LogD: -2.92

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.41

Np Likeness Score: 0.03

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