ID: ALA5271984

Max Phase: Preclinical

Molecular Formula: C31H39N9O11

Molecular Weight: 713.71

Representations

Canonical SMILES:  C[C@H](N)C(=O)N[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C31H39N9O11/c1-13(32)25(44)35-14(2)22(27(46)34-12-20-23(42)24(43)28(51-20)40-9-8-21(41)38-31(40)50)39-26(45)15(3)36-30(49)37-19(29(47)48)10-16-11-33-18-7-5-4-6-17(16)18/h4-9,11-15,19,22-24,28,33,42-43H,10,32H2,1-3H3,(H,34,46)(H,35,44)(H,39,45)(H,47,48)(H2,36,37,49)(H,38,41,50)/b20-12-/t13-,14-,15-,19-,22-,23+,24+,28+/m0/s1

Standard InChI Key:  RQVQDWIBHLGBGN-GXQLDFSKSA-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: 713.71

Molecular Weight (Monoisotopic): 713.2769

AlogP: -3.05

#Rotatable Bonds: 13

Polar Surface Area: 312.09

Molecular Species: ACID

HBA: 12

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.89

CX Basic pKa: 8.37

CX LogP: -5.89

CX LogD: -5.93

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: 0.07

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