ID: ALA200948

Max Phase: Preclinical

Molecular Formula: C17H22NO8P

Molecular Weight: 399.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NC(=O)/C=C/c1cccc(O)c1)P(=O)(O)CC(CCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C17H22NO8P/c1-11(18-15(20)7-5-12-3-2-4-14(19)9-12)27(25,26)10-13(17(23)24)6-8-16(21)22/h2-5,7,9,11,13,19H,6,8,10H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/b7-5+

Standard InChI Key:  IZIBRNCDWWFFMF-FNORWQNLSA-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: 399.34

Molecular Weight (Monoisotopic): 399.1083

AlogP: 1.70

#Rotatable Bonds: 10

Polar Surface Area: 161.23

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.55

CX Basic pKa:

CX LogP: 0.42

CX LogD: -7.90

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: 0.58

References

1. Strancar K, Blanot D, Gobec S..  (2006)  Design, synthesis and structure-activity relationships of new phosphinate inhibitors of MurD.,  16  (2): [PMID:16271472] [10.1016/j.bmcl.2005.09.086]

Source

Source(1):

• Scientific Literature