ID: ALA5270050

Max Phase: Preclinical

Molecular Formula: C22H30N6O13

Molecular Weight: 586.51

Representations

Canonical SMILES:  C/C=C1\CN(C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](O)[C@@H](O)COC(N)=O)[C@H]2O[C@@H](n3cc(C=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1C(=O)O

Standard InChI:  InChI=1S/C22H30N6O13/c1-2-7-3-27(12(7)20(36)37)18(35)11(26-17(34)10(23)13(31)9(30)6-40-21(24)38)16-14(32)15(33)19(41-16)28-4-8(5-29)25-22(28)39/h2,4-5,9-16,19,30-33H,3,6,23H2,1H3,(H2,24,38)(H,25,39)(H,26,34)(H,36,37)/b7-2+/t9-,10-,11-,12+,13+,14-,15+,16+,19+/m0/s1

Standard InChI Key:  SHKOJIJGIKSHDA-QJAAUEFISA-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: 586.51

Molecular Weight (Monoisotopic): 586.1871

AlogP: -5.52

#Rotatable Bonds: 11

Polar Surface Area: 310.06

Molecular Species: ACID

HBA: 14

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.41

CX Basic pKa: 7.22

CX LogP: -7.95

CX LogD: -8.32

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.09

Np Likeness Score: 1.26

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