(1S,2S,4R)-2-(2-((3-(1H-Benzo[d]imidazol-2-yl)propyl)(methyl)amino)ethyl)-4-butyl-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate

ID: ALA3609824

PubChem CID: 122187855

Max Phase: Preclinical

Molecular Formula: C33H46FN3O3

Molecular Weight: 551.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@@H]1C[C@@](CCN(C)CCCc2nc3ccccc3[nH]2)(OC(=O)COC)[C@@H](C(C)C)c2ccc(F)cc21

Standard InChI:  InChI=1S/C33H46FN3O3/c1-6-7-11-24-21-33(40-31(38)22-39-5,32(23(2)3)26-16-15-25(34)20-27(24)26)17-19-37(4)18-10-14-30-35-28-12-8-9-13-29(28)36-30/h8-9,12-13,15-16,20,23-24,32H,6-7,10-11,14,17-19,21-22H2,1-5H3,(H,35,36)/t24-,32+,33-/m1/s1

Standard InChI Key:  YRBFVPQLCITKOD-JQTYSHOSSA-N

Molfile:  

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 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3609824

   ---

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: 551.75

Molecular Weight (Monoisotopic): 551.3523

AlogP: 7.00

#Rotatable Bonds: 14

Polar Surface Area: 67.45

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa: 9.82

CX LogP: 6.78

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -0.44

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