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Compounds
ALA575797

N-(cyclopropylmethyl)-1-(2-(1-(2,4-dimethoxyphenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)ethylsulfonyl)piperidin-4-amine

ID: ALA575797

Chembl Id: CHEMBL575797

PubChem CID: 45483325

Max Phase: Preclinical

Molecular Formula: C28H39N3O6S2

Molecular Weight: 577.77

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CC3)CC2)c(OC)c1

Standard InChI: InChI=1S/C28H39N3O6S2/c1-36-25-11-12-28(27(19-25)37-2)39(34,35)31-24(10-9-22-5-3-4-6-26(22)31)15-18-38(32,33)30-16-13-23(14-17-30)29-20-21-7-8-21/h3-6,11-12,19,21,23-24,29H,7-10,13-18,20H2,1-2H3

Standard InChI Key: JZKUQQJGKRTKRL-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA575797
N-(cyclopropylmethyl)-1-(2-(1-(2,4-dimethoxyphenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)ethylsulfonyl)piperidin-4-amine

Associated Targets(Human)

AVPR1B Tclin Vasopressin V1b receptor (1301 Activities)

Discover Target: AVPR1B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

Discover Target: AVPR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Avpr1b Vasopressin V1b receptor (70 Activities)

Discover Target: Avpr1b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 577.77	Molecular Weight (Monoisotopic): 577.2280	AlogP: 3.40	#Rotatable Bonds: 11
Polar Surface Area: 105.25	Molecular Species: BASE	HBA: 7	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 10.64	CX LogP: 2.29	CX LogD: -0.65
Aromatic Rings: 2	Heavy Atoms: 39	QED Weighted: 0.44	Np Likeness Score: -1.05

References

1. Scott JD, Miller MW, Li SW, Lin SI, Vaccaro HA, Hong L, Mullins DE, Guzzi M, Weinstein J, Hodgson RA, Varty GB, Stamford AW, Chan TY, McKittrick BA, Greenlee WJ, Priestley T, Parker EM.. (2009) Tetrahydroquinoline sulfonamides as vasopressin 1b receptor antagonists., 19 (21): [PMID:19800231] [10.1016/j.bmcl.2009.09.050]

Source

Source(1):

Scientific Literature