ID: ALA2398601

Max Phase: Preclinical

Molecular Formula: C16H18N2O6S

Molecular Weight: 366.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccccc1)c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1

Standard InChI:  InChI=1S/C16H18N2O6S/c19-7-9-12(21)13(22)14(23)15(24-9)18-16-17-6-10(25-16)11(20)8-4-2-1-3-5-8/h1-6,9,12-15,19,21-23H,7H2,(H,17,18)/t9-,12-,13+,14+,15+/m1/s1

Standard InChI Key:  RPZYJKFUHREXIP-FCHWROMDSA-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: 366.40

Molecular Weight (Monoisotopic): 366.0886

AlogP: -0.41

#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: 2.19

CX LogP: -0.03

CX LogD: -0.17

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: 0.19

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