ID: ALA2398603

Max Phase: Preclinical

Molecular Formula: C17H20N2O6S

Molecular Weight: 380.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)c2cnc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)s2)cc1

Standard InChI:  InChI=1S/C17H20N2O6S/c1-8-2-4-9(5-3-8)12(21)11-6-18-17(26-11)19-16-15(24)14(23)13(22)10(7-20)25-16/h2-6,10,13-16,20,22-24H,7H2,1H3,(H,18,19)/t10-,13-,14+,15+,16+/m1/s1

Standard InChI Key:  QPLOFCQLVNSJOB-DMHMKPBJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 380.42

Molecular Weight (Monoisotopic): 380.1042

AlogP: -0.11

#Rotatable Bonds: 5

Polar Surface Area: 132.14

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.81

CX Basic pKa: 2.20

CX LogP: 0.48

CX LogD: 0.35

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: 0.07

References

1. Brument S, Sivignon A, Dumych TI, Moreau N, Roos G, Guérardel Y, Chalopin T, Deniaud D, Bilyy RO, Darfeuille-Michaud A, Bouckaert J, Gouin SG..  (2013)  Thiazolylaminomannosides as potent antiadhesives of type 1 piliated Escherichia coli isolated from Crohn's disease patients.,  56  (13): [PMID:23795713] [10.1021/jm400723n]

Source

Source(1):

• Scientific Literature