ID: ALA2441941

Max Phase: Preclinical

Molecular Formula: C18H29Cl2N3S

Molecular Weight: 353.96

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cl.N=C(NCCCc1ccc(Cl)cc1)SCCCN1CCCCC1

Standard InChI:  InChI=1S/C18H28ClN3S.ClH/c19-17-9-7-16(8-10-17)6-4-11-21-18(20)23-15-5-14-22-12-2-1-3-13-22;/h7-10H,1-6,11-15H2,(H2,20,21);1H

Standard InChI Key:  OCTAGKPSBHYINP-UHFFFAOYSA-N

Associated Targets(Human)

Histamine H4 receptor 3997 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histamine H3 receptor 10389 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus 775804 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 353.96Molecular Weight (Monoisotopic): 353.1692AlogP: 4.41#Rotatable Bonds: 8
Polar Surface Area: 39.12Molecular Species: BASEHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 10.49CX LogP: 4.58CX LogD: 0.32
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.41Np Likeness Score: -1.13

References

1. Harusawa S, Sawada K, Magata T, Yoneyama H, Araki L, Usami Y, Hatano K, Yamamoto K, Yamamoto D, Yamatodani A..  (2013)  Synthesis and evaluation of N-alkyl-S-[3-(piperidin-1-yl)propyl]isothioureas: high affinity and human/rat species-selective histamine H(3) receptor antagonists.,  23  (23): [PMID:24140447] [10.1016/j.bmcl.2013.09.052]

Source