ID: ALA5277827

Max Phase: Preclinical

Molecular Formula: C23H32N6O14

Molecular Weight: 616.54

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(CO)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1C(=O)O

Standard InChI:  InChI=1S/C23H32N6O14/c1-2-7-3-28(12(7)21(38)39)19(37)11(26-18(36)10(24)13(32)9(31)6-42-22(25)40)16-14(33)15(34)20(43-16)29-4-8(5-30)17(35)27-23(29)41/h2,4,9-16,20,30-34H,3,5-6,24H2,1H3,(H2,25,40)(H,26,36)(H,38,39)(H,27,35,41)/b7-2+/t9-,10-,11-,12+,13+,14-,15+,16+,20+/m0/s1

Standard InChI Key:  PQAGMWMKVWTHJU-QPHAYPEISA-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: 616.54

Molecular Weight (Monoisotopic): 616.1976

AlogP: -6.48

#Rotatable Bonds: 11

Polar Surface Area: 330.29

Molecular Species: ACID

HBA: 15

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.41

CX Basic pKa: 7.23

CX LogP: -8.79

CX LogD: -9.14

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: 1.06

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