CHEBI:62173 - DP-987

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name DP-987
ChEBI ID CHEBI:62173
Definition A member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Margaret Duesbury
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C24H25Cl2N5O3
Net Charge 0
Average Mass 502.394
Monoisotopic Mass 501.13345
InChI InChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1
InChIKey CMUVVEBHULJOFP-SFHVURJKSA-N
SMILES N=1N(C(=CC1C(C)(C)C)NC(=O)NC=2C(=C(C=CC2)Cl)Cl)C3=CC=C4CN[C@@H](CC4=C3)C(O)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing DP-987 (CHEBI:62173) is a dichlorobenzene (CHEBI:23697)
DP-987 (CHEBI:62173) is a isoquinolines (CHEBI:24922)
DP-987 (CHEBI:62173) is a non-proteinogenic L-α-amino acid (CHEBI:83822)
DP-987 (CHEBI:62173) is a phenylureas (CHEBI:134043)
DP-987 (CHEBI:62173) is a pyrazoles (CHEBI:26410)
IUPAC Name
(3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Synonym Source
DP-987 PDB
Citation Waiting for Citations Type Source
21481795 PubMed citation SUBMITTER
Last Modified
26 November 2016