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[5-(2,4-Dichloro-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-dicyclopropylmethyl-propyl-amine

ID: ALA110609

PubChem CID: 9886113

Max Phase: Preclinical

Molecular Formula: C19H24Cl2N4

Molecular Weight: 379.34

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCN(c1nc(-c2ccc(Cl)cc2Cl)n(C)n1)C(C1CC1)C1CC1

Standard InChI:  InChI=1S/C19H24Cl2N4/c1-3-10-25(17(12-4-5-12)13-6-7-13)19-22-18(24(2)23-19)15-9-8-14(20)11-16(15)21/h8-9,11-13,17H,3-7,10H2,1-2H3

Standard InChI Key:  OHAPFIXJEPEEFO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.6292   -7.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -6.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667   -5.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -5.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -7.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042   -6.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -8.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -5.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417   -5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2250   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750   -6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -8.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -8.4417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -7.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -8.4417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -7.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1625   -7.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -8.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  2  2  0
  5  3  1  0
  6  3  1  0
  7  2  1  0
  8  6  1  0
  9  7  1  0
 10  9  1  0
 11  9  1  0
 12 11  1  0
 13 11  1  0
 14 10  1  0
 15 10  1  0
 16  6  2  0
 17  8  2  0
 18 20  2  0
 19  8  1  0
 20 16  1  0
 21  5  1  0
 22 18  1  0
 23  7  1  0
 24 23  1  0
 25 24  1  0
  5  4  1  0
 17 18  1  0
 12 13  1  0
 14 15  1  0
M  END

Associated Targets(Human)

CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CRHR2 Tchem Corticotropin releasing factor receptor 2 (399 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Crhr2 Corticotropin releasing factor receptor (165 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

Calculated Properties

Molecular Weight: 379.34Molecular Weight (Monoisotopic): 378.1378AlogP: 5.19#Rotatable Bonds: 7
Polar Surface Area: 33.95Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 1.11CX LogP: 6.23CX LogD: 6.23
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.66Np Likeness Score: -1.27

References

1. Chen C, Dagnino R, Huang CQ, McCarthy JR, Grigoriadis DE..  (2001)  1-Alkyl-3-amino-5-aryl-1H-[1,2,4]triazoles: novel synthesis via cyclization of N-acyl-S-methylisothioureas with alkylhydrazines and their potent corticotropin-releasing factor-1 (CRF(1)) receptor antagonist activities.,  11  (24): [PMID:11720866] [10.1016/s0960-894x(01)00657-6]
2. Lowe RF, Nelson J, Dang TN, Crowe PD, Pahuja A, McCarthy JR, Grigoriadis DE, Conlon P, Saunders J, Chen C, Szabo T, Chen TK, Bozigian H..  (2005)  Rational design, synthesis, and structure-activity relationships of aryltriazoles as novel corticotropin-releasing factor-1 receptor antagonists.,  48  (5): [PMID:15743196] [10.1021/jm049339c]

Source