N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(naphthalen-2-ylthio)tetrahydro-2H-pyran-3-yl)butyramide

ID: ALA4634470

Chembl Id: CHEMBL4634470

PubChem CID: 129800638

Max Phase: Preclinical

Molecular Formula: C20H25NO5S

Molecular Weight: 391.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C20H25NO5S/c1-2-5-16(23)21-17-19(25)18(24)15(11-22)26-20(17)27-14-9-8-12-6-3-4-7-13(12)10-14/h3-4,6-10,15,17-20,22,24-25H,2,5,11H2,1H3,(H,21,23)/t15-,17-,18-,19-,20+/m1/s1

Standard InChI Key:  NPDKTLQFAXILFI-RUGGUXRKSA-N

Alternative Forms

1. Parent:

   

   ALA4634470

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 391.49

Molecular Weight (Monoisotopic): 391.1453

AlogP: 1.66

#Rotatable Bonds: 6

Polar Surface Area: 99.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.64

CX Basic pKa: ┄

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: 0.20

References

1. Kocev A, Melamed J, Wang S, Kong X, Vlahakis JZ, Xu Y, Szarek WA, Brockhausen I..  (2020)  Inhibition of bacterial growth and galactosyltransferase activity of WbwC by α, ω-bis(3-alkyl-1H-imidazolium)alkane salts: Effect of varying carbon content.,  28  (11): [PMID:32312486] [10.1016/j.bmc.2020.115494]

Source

Source(1):

• Scientific Literature