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[4-(1H-imidazol-4-yl)-butyl]-dimethyl-amine

ID: ALA206000

Cas Number: 887277-24-9

PubChem CID: 11708125

Max Phase: Preclinical

Molecular Formula: C9H17N3

Molecular Weight: 167.26

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CCCCc1c[nH]cn1

Standard InChI:  InChI=1S/C9H17N3/c1-12(2)6-4-3-5-9-7-10-8-11-9/h7-8H,3-6H2,1-2H3,(H,10,11)

Standard InChI Key:  ZJDRDLAAEMFCJV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.4825  -15.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610  -16.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487  -15.7774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570  -14.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747  -14.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283  -14.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505  -14.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6015  -14.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2693  -14.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202  -14.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1896  -13.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0
  6  7  1  0
  2  3  2  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
  9 10  1  0
  5  1  1  0
 10 11  1  0
  1  2  1  0
 10 12  1  0
M  END

Alternative Forms

Associated Targets(Human)

HRH3 Tclin Histamine H3 receptor (10389 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HRH4 Tchem Histamine H4 receptor (3997 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HRH4 Tchem Histamine receptor (H3 and H4) (48 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: 167.26Molecular Weight (Monoisotopic): 167.1422AlogP: 1.29#Rotatable Bonds: 5
Polar Surface Area: 31.92Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.79CX LogP: 0.85CX LogD: -1.59
Aromatic Rings: 1Heavy Atoms: 12QED Weighted: 0.67Np Likeness Score: -0.53

References

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