ID: ALA5269571

Max Phase: Preclinical

Molecular Formula: C16H23N5O11

Molecular Weight: 461.38

Representations

Canonical SMILES:  NC(=O)OC[C@H](O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(C=O)[nH]c2=O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C16H23N5O11/c17-7(1-6(23)4-31-15(18)29)12(26)20-8(14(27)28)11-9(24)10(25)13(32-11)21-2-5(3-22)19-16(21)30/h2-3,6-11,13,23-25H,1,4,17H2,(H2,18,29)(H,19,30)(H,20,26)(H,27,28)/t6-,7+,8+,9+,10-,11-,13-/m1/s1

Standard InChI Key:  RQVSNRJHTPSRIL-MBZUMOGISA-N

Molecule Features

Natural Product: Yes

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: 461.38

Molecular Weight (Monoisotopic): 461.1394

AlogP: -4.65

#Rotatable Bonds: 10

Polar Surface Area: 269.52

Molecular Species: ACID

HBA: 12

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.38

CX Basic pKa: 7.98

CX LogP: -7.19

CX LogD: -7.28

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.15

Np Likeness Score: 1.30

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