ID: ALA5283919

Max Phase: Preclinical

Molecular Formula: C25H36N3O7P

Molecular Weight: 521.55

Representations

Canonical SMILES:  CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(N[C@@H](Cc1ccccc1)C(=O)OCC)OCOCCN

Standard InChI:  InChI=1S/C25H36N3O7P/c1-3-33-24(29)22(17-20-11-7-5-8-12-20)27-36(31,35-19-32-16-15-26)28-23(25(30)34-4-2)18-21-13-9-6-10-14-21/h5-14,22-23H,3-4,15-19,26H2,1-2H3,(H2,27,28,31)/t22-,23-/m0/s1

Standard InChI Key:  ZJVRHASSEXXRAS-GOTSBHOMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 521.55

Molecular Weight (Monoisotopic): 521.2291

AlogP: 2.57

#Rotatable Bonds: 17

Polar Surface Area: 138.21

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.70

CX Basic pKa: 9.44

CX LogP: 2.33

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: 0.01

References

1. Serpi M, Ferrari V, Pertusati F..  (2016)  Nucleoside Derived Antibiotics to Fight Microbial Drug Resistance: New Utilities for an Established Class of Drugs?,  59  (23): [PMID:27607900] [10.1021/acs.jmedchem.6b00325]

Source

Source(1):

• Scientific Literature