4-(1-Methyl-1,2,5,6-tetrahydro-pyridin-3-yl)-thiazol-2-ylamine dihydrochloride

ID: ALA1203008

Chembl Id: CHEMBL1203008

PubChem CID: 13823127

Max Phase: Preclinical

Molecular Formula: C9H15Cl2N3S

Molecular Weight: 195.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC=C(c2csc(N)n2)C1.Cl.Cl

Standard InChI:  InChI=1S/C9H13N3S.2ClH/c1-12-4-2-3-7(5-12)8-6-13-9(10)11-8;;/h3,6H,2,4-5H2,1H3,(H2,10,11);2*1H

Standard InChI Key:  SPGWFXXMCLKBTK-UHFFFAOYSA-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

Calculated Properties

Molecular Weight: 195.29

Molecular Weight (Monoisotopic): 195.0830

AlogP: 1.44

#Rotatable Bonds: 1

Polar Surface Area: 42.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.58

CX LogP: 1.25

CX LogD: 0.85

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.74

Np Likeness Score: -0.54

References

1. Jaen JC, Wise LD, Caprathe BW, Tecle H, Bergmeier S, Humblet CC, Heffner TG, Meltzer LT, Pugsley TA..  (1990)  4-(1,2,5,6-Tetrahydro-1-alkyl-3-pyridinyl)-2-thiazolamines: a novel class of compounds with central dopamine agonist properties.,  33  (1): [PMID:1967314] [10.1021/jm00163a051]

Source

Source(1):

• Scientific Literature