N-(1-Amino-2-methylpropylidene)-3-(4-chlorophenyl)-N'-((4-chlorophenyl)sulfonyl)-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

ID: ALA4091555

PubChem CID: 137654145

Max Phase: Preclinical

Molecular Formula: C26H25Cl2N5O2S

Molecular Weight: 542.49

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1

Standard InChI:  InChI=1S/C26H25Cl2N5O2S/c1-17(2)25(29)30-26(32-36(34,35)22-14-12-21(28)13-15-22)33-16-23(18-6-4-3-5-7-18)24(31-33)19-8-10-20(27)11-9-19/h3-15,17,23H,16H2,1-2H3,(H2,29,30,32)

Standard InChI Key:  UUXLYMXFGLKIOY-UHFFFAOYSA-N

Molfile:  

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   23.3914  -24.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7175  -21.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0753  -25.5913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4091555

    ---

Associated Targets(non-human)

Cnr1 Cannabinoid CB1 receptor (739 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cnr2 Cannabinoid CB2 receptor (862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 542.49Molecular Weight (Monoisotopic): 541.1106AlogP: 5.56#Rotatable Bonds: 5
Polar Surface Area: 100.48Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 7.80CX LogP: 5.74CX LogD: 5.21
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.34Np Likeness Score: -0.78

References

1. Iyer MR, Cinar R, Katz A, Gao M, Erdelyi K, Jourdan T, Coffey NJ, Pacher P, Kunos G..  (2017)  Design, Synthesis, and Biological Evaluation of Novel, Non-Brain-Penetrant, Hybrid Cannabinoid CB1R Inverse Agonist/Inducible Nitric Oxide Synthase (iNOS) Inhibitors for the Treatment of Liver Fibrosis.,  60  (3): [PMID:28085283] [10.1021/acs.jmedchem.6b01504]

Source