Isobutyric acid (1R,8R,12R)-12-(2-{[3-(1H-benzoimidazol-2-yl)-propyl]-methyl-amino}-ethyl)-tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-yl ester

ID: ALA3609818

PubChem CID: 46203894

Max Phase: Preclinical

Molecular Formula: C30H39N3O2

Molecular Weight: 473.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@H]2CCC[C@@H]1c1ccccc12

Standard InChI:  InChI=1S/C30H39N3O2/c1-21(2)29(34)35-30(20-22-10-8-13-25(30)24-12-5-4-11-23(22)24)17-19-33(3)18-9-16-28-31-26-14-6-7-15-27(26)32-28/h4-7,11-12,14-15,21-22,25H,8-10,13,16-20H2,1-3H3,(H,31,32)/t22-,25-,30+/m1/s1

Standard InChI Key:  BGWZTGQTWNIEFA-QPFIFXANSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3609818

   [(1R,8R,12R)-12-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-12-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl] 2-methylpropanoate

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: 473.66

Molecular Weight (Monoisotopic): 473.3042

AlogP: 6.21

#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: 5.97

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.09

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