ID: ALA14461

Max Phase: Preclinical

Molecular Formula: C15H25O5P

Molecular Weight: 316.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(C[C@H](O)[C@H](C)OCc1ccccc1)OCC

Standard InChI:  InChI=1S/C15H25O5P/c1-4-19-21(17,20-5-2)12-15(16)13(3)18-11-14-9-7-6-8-10-14/h6-10,13,15-16H,4-5,11-12H2,1-3H3/t13-,15-/m0/s1

Standard InChI Key:  SNEBMGMJJSIPRG-ZFWWWQNUSA-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: 316.33

Molecular Weight (Monoisotopic): 316.1440

AlogP: 3.22

#Rotatable Bonds: 10

Polar Surface Area: 64.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.95

CX Basic pKa:

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 0.10

References

1. Racha S, Vargeese C, Vemishetti P, El-Subbagh HI, Abushanab E, Panzica RP..  (1996)  Synthesis and biological evaluation of1',2'-seconucleo-5'- phosphonates.,  39  (5): [PMID:8676349] [10.1021/jm9506783]

Source

Source(1):

• Scientific Literature