rac-Cyclopropanecarboxylic acid (1R*,8R*,9R*)-9-(2-{[3-(1H-benzoimidazol-2-yl)-propyl]-methyl-amino}-ethyl)-tricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl ester

ID: ALA3608946

PubChem CID: 122187213

Max Phase: Preclinical

Molecular Formula: C29H35N3O2

Molecular Weight: 457.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCc1nc2ccccc2[nH]1)CC[C@@]1(OC(=O)C2CC2)C[C@@H]2CC[C@H]1c1ccccc12

Standard InChI:  InChI=1S/C29H35N3O2/c1-32(17-6-11-27-30-25-9-4-5-10-26(25)31-27)18-16-29(34-28(33)20-12-13-20)19-21-14-15-24(29)23-8-3-2-7-22(21)23/h2-5,7-10,20-21,24H,6,11-19H2,1H3,(H,30,31)/t21-,24-,29+/m0/s1

Standard InChI Key:  GERVYTOORWZGGL-RPFOIHMYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3608946

   ---

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

Calculated Properties

Molecular Weight: 457.62

Molecular Weight (Monoisotopic): 457.2729

AlogP: 5.57

#Rotatable Bonds: 9

Polar Surface Area: 58.22

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.54

CX Basic pKa: 9.82

CX LogP: 5.06

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.28

References

1. Renneberg D, Hubler F, Rey M, Hess P, Delahaye S, Gatfield J, Iglarz M, Hilpert K..  (2015)  Discovery of novel bridged tetrahydronaphthalene derivatives as potent T/L-type calcium channel blockers.,  25  (18): [PMID:26231163] [10.1016/j.bmcl.2015.07.038]

Source

Source(1):

• Scientific Literature