ID: ALA187262

Max Phase: Preclinical

Molecular Formula: C10H21NO4

Molecular Weight: 219.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCN1CC(O)C(O)C(O)C1CO

Standard InChI:  InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3

Standard InChI Key:  UQRORFVVSGFNRO-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 219.28

Molecular Weight (Monoisotopic): 219.1471

AlogP: -1.45

#Rotatable Bonds: 4

Polar Surface Area: 84.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 8.49

CX LogP: -1.18

CX LogD: -2.30

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.46

Np Likeness Score: 1.24

References

1. PubChem BioAssay data set, 

2. De Fenza M, D'Alonzo D, Esposito A, Munari S, Loberto N, Santangelo A, Lampronti I, Tamanini A, Rossi A, Ranucci S, De Fino I, Bragonzi A, Aureli M, Bassi R, Tironi M, Lippi G, Gambari R, Cabrini G, Palumbo G, Dechecchi MC, Guaragna A..  (2019)  Exploring the effect of chirality on the therapeutic potential of N-alkyl-deoxyiminosugars: anti-inflammatory response to Pseudomonas aeruginosa infections for application in CF lung disease.,  175  [PMID:31075609] [10.1016/j.ejmech.2019.04.061]

3. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Fraunhofer HDAC6