CID-16020046

Details

Stereochemistry	RACEMIC
Molecular Formula	C25H19N3O4
Molecular Weight	425.4361
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=CC=C(C=C1)C2=NNC3=C2C(N(C3=O)C4=CC=C(C=C4)C(O)=O)C5=CC(O)=CC=C5

InChI

InChIKey=VGUQVYZXABOXCX-UHFFFAOYSA-N

InChI=1S/C25H19N3O4/c1-14-5-7-15(8-6-14)21-20-22(27-26-21)24(30)28(18-11-9-16(10-12-18)25(31)32)23(20)17-3-2-4-19(29)13-17/h2-13,23,29H,1H3,(H,26,27)(H,31,32)

HIDE SMILES / InChI

Molecular Formula	C25H19N3O4
Molecular Weight	425.4361
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Approval Year

Targets

Primary Target	Pharmacology	Potency
G-protein coupled receptor 55 6 Target ID: CHEMBL1075322 Sources: https://www.ncbi.nlm.nih.gov/pubmed/23639801	Antagonist 2778	0.15 µM [IC50]
cGMP-inhibited 3',5'-cyclic phosphodiesterase A 2 Target ID: Q14432 Gene ID: 5139.0 Gene Symbol: PDE3A Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/23639801	Inhibitor 8297	4.8 null [pIC50]
cAMP-specific 3',5'-cyclic phosphodiesterase 4B 5 Target ID: Q07343 Gene ID: 5142.0 Gene Symbol: PDE4B Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/23639801	Inhibitor 8297	5.0 null [pIC50]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:41:07 GMT 2023` Edited by `admin` on `Sat Dec 16 18:41:07 GMT 2023`
Record UNII	5AUY4Y2UPU
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CID-16020046

Common Name

English

4-(4,6-DIHYDRO-4-(3-HYDROXYPHENYL)-3-(4-METHYLPHENYL)-6-OXOPYRROLO(3,4-C)PYRAZOL-5(1H)-YL)BENZOIC ACID

Systematic Name

English

BENZOIC ACID, 4-(4,6-DIHYDRO-4-(3-HYDROXYPHENYL)-3-(4-METHYLPHENYL)-6-OXOPYRROLO(3,4-C)PYRAZOL-5(1H)-YL)-

Systematic Name

English

Code System Code Type Description

CAS

834903-43-4