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Trans-2-methyldecahydroisoquinolin-8-yl 4-chlorobenzoate

ID: ALA3275399

PubChem CID: 90679033

Max Phase: Preclinical

Molecular Formula: C17H22ClNO2

Molecular Weight: 307.82

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@@H]2C1

Standard InChI:  InChI=1S/C17H22ClNO2/c1-19-10-9-12-3-2-4-16(15(12)11-19)21-17(20)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3/t12-,15-,16-/m1/s1

Standard InChI Key:  BMEIDCBHFLHKTO-DAXOMENPSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8794  -24.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794  -25.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915  -25.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915  -24.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035  -24.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000  -25.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0088  -25.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7257  -25.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292  -24.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159  -24.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380  -25.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924  -26.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073  -27.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082  -27.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215  -26.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950  -28.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956  -29.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109  -29.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275  -29.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234  -28.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130  -30.4229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3035  -23.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000  -26.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  6  3  1  0
  5  4  1  0
  6  5  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  3 12  1  6
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
  5 22  1  1
  6 23  1  6
M  END

Associated Targets(Human)

Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Heart (306 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 307.82Molecular Weight (Monoisotopic): 307.1339AlogP: 3.62#Rotatable Bonds: 2
Polar Surface Area: 29.54Molecular Species: BASEHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.74CX LogP: 3.87CX LogD: 1.56
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.78Np Likeness Score: 0.14

References

1. Mathison IW, Morgan PH..  (1976)  Physicochemical and pharmacological studies of some 8-substituted decahydroisoquinolines.,  19  (3): [PMID:1255662] [10.1021/jm00225a009]

Source