4-(1-Amino-ethyl)-cyclohexanecarboxylic acid pyridin-4-ylamide

ID: ALA559147

Chembl Id: CHEMBL559147

Max Phase: Preclinical

Molecular Formula: C14H21N3O

Molecular Weight: 247.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Y-27632

Synonyms from Alternative Forms(1): Y-27632

Canonical SMILES:  C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1

Standard InChI:  InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1

Standard InChI Key:  IYOZTVGMEWJPKR-IJLUTSLNSA-N

Alternative Forms

1. Parent:

   

   ALA559147

   Y-27632

2. Alternative Forms:

   

   ALA559147

   ---

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

Calculated Properties

Molecular Weight: 247.34

Molecular Weight (Monoisotopic): 247.1685

AlogP: 2.17

#Rotatable Bonds: 3

Polar Surface Area: 68.01

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.44

CX Basic pKa: 10.45

CX LogP: 1.34

CX LogD: -1.41

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -1.25

References

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Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix
• Gene Expression Atlas Compounds
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6