ID: ALA2398605

Max Phase: Preclinical

Molecular Formula: C14H22N2O6S

Molecular Weight: 346.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H22N2O6S/c1-14(2,3)11(21)7-4-15-13(23-7)16-12-10(20)9(19)8(18)6(5-17)22-12/h4,6,8-10,12,17-20H,5H2,1-3H3,(H,15,16)/t6-,8-,9+,10+,12+/m1/s1

Standard InChI Key:  RJEOXVKOMCTXPY-CHRWHSKESA-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: 346.41

Molecular Weight (Monoisotopic): 346.1199

AlogP: -0.42

#Rotatable Bonds: 4

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: 7.74

CX Basic pKa: 2.19

CX LogP: -0.14

CX LogD: -0.29

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: 0.34

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