5-(3,4-difluorophenyl)-3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

Names and Identifiers

Canonical SMILES: Fc1ccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)cc1F

Standard InChI: InChI=1S/C13H10F2N6/c14-9-2-1-6(4-10(9)15)7-3-8-11(5-7)16-17-12(8)13-18-20-21-19-13/h1-2,4,7H,3,5H2,(H,16,17)(H,18,19,20,21)

Standard InChI Key: MHSDQXXJYZLCMS-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   14.9368   -6.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4069   -6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4366   -5.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2153   -5.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1962   -6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721   -6.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4709   -6.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0031   -5.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2086   -7.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7082   -8.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1775   -8.8956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9679   -8.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9872   -7.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1119   -6.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7206   -5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8965   -5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4673   -6.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681   -6.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6910   -6.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4423   -7.4378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6424   -5.9878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  4  3  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
  3  1  1  0
  1 14  1  0
  5  6  1  0
 14 15  2  0
  6  7  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  8  4  1  0
 17 18  1  0
  4  5  2  0
 18 19  2  0
 19 14  1  0
  6  9  1  0
 18 20  1  0
  9 10  1  0
 17 21  1  0
M  END

Alternative Forms

Parent:

ALA519811
5-(3,4-difluorophenyl)-3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

Associated Targets(Human)

HCAR2 Tclin Hydroxycarboxylic acid receptor 2 (1903 Activities)

Discover Target: HCAR2

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

Associated Targets(non-human)

Hcar2 Hydroxycarboxylic acid receptor 2 (104 Activities)

Discover Target: Hcar2

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: 288.26	Molecular Weight (Monoisotopic): 288.0935	AlogP: 1.75	#Rotatable Bonds: 2
Polar Surface Area: 83.14	Molecular Species: ACID	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.38	CX Basic pKa: 1.27	CX LogP: 2.42	CX LogD: 0.81
Aromatic Rings: 3	Heavy Atoms: 21	QED Weighted: 0.75	Np Likeness Score: -1.75

References

1. Imbriglio JE, Chang S, Liang R, Raghavan S, Schmidt D, Smenton A, Tria S, Schrader TO, Jung JK, Esser C, Taggart AK, Cheng K, Carballo-Jane E, Gerard Waters M, Tata JR, Colletti SL.. (2009) GPR109a agonists. Part 1: 5-Alkyl and 5-aryl-pyrazole-tetrazoles as agonists of the human orphan G-protein coupled receptor GPR109a., 19 (8): [PMID:19307116] [10.1016/j.bmcl.2009.03.014]

Source

Source(1):

Scientific Literature