balovaptan   Click here for help

GtoPdb Ligand ID: 10615

Synonyms: compound 1 [PMID: 31951127] | RG7314 | RO5285119
Compound class: Synthetic organic
Comment: Balovaptan ((RG7314, RO5285119) is a potent, selective, orally administered and brain-penetrant vasopressin 1A (V1A) receptor antagonist [2]. It was designed by Hoffmann-La Roche as a treatment for autism spectrum disorder, but its clinical development has been terminated.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 55.55
Molecular weight 409.17
XLogP 6
No. Lipinski's rules broken 1
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Canonical SMILES CN1Cc2cc(Cl)ccc2n2c(C1)nnc2C1CCC(CC1)Oc1ccccn1
Isomeric SMILES CN1Cc2cc(Cl)ccc2n2c(C1)nnc2[C@@H]1CC[C@H](CC1)Oc1ccccn1
InChI InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10298 balovaptan
Synonyms Click here for help
compound 1 [PMID: 31951127] | RG7314 | RO5285119
Database Links Click here for help
CAS Registry No. 1228088-30-9 (source: WHO INN record)
GtoPdb PubChem SID 404859062
PubChem CID 46200932
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UniChem Compound Search for chemical match using the InChIKey GMPZPHGHNDMRKL-RZDIXWSQSA-N
UniChem Connectivity Search for chemical match using the InChIKey GMPZPHGHNDMRKL-RZDIXWSQSA-N