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

ID: ALA3609823

PubChem CID: 122187854

Max Phase: Preclinical

Molecular Formula: C31H42FN3O3

Molecular Weight: 523.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CC(C)(C)c2cc(F)ccc2[C@@H]1C(C)C

Standard InChI:  InChI=1S/C31H42FN3O3/c1-21(2)29-23-14-13-22(32)18-24(23)30(3,4)20-31(29,38-28(36)19-37-6)15-17-35(5)16-9-12-27-33-25-10-7-8-11-26(25)34-27/h7-8,10-11,13-14,18,21,29H,9,12,15-17,19-20H2,1-6H3,(H,33,34)/t29-,31+/m0/s1

Standard InChI Key:  CAFYOFMRFOIFOW-IGYGKHONSA-N

Molfile:  

     RDKit          2D

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    2.3315    3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    2.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7567   -6.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917   -8.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1114   -6.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1063   -7.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6103   -7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1550    5.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  6  7  1  0
  7  8  1  0
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  2 11  1  0
 10 12  1  6
 12 13  1  0
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  9 15  1  6
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  9 18  1  0
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 19 20  1  0
 20 21  1  0
 20 22  1  0
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 24 25  1  0
 25 26  2  0
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 28 29  2  0
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 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
  7 34  1  0
  7 35  1  0
 16 36  1  0
 36 37  1  0
 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3609823

   ---

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: 523.69

Molecular Weight (Monoisotopic): 523.3210

AlogP: 6.01

#Rotatable Bonds: 11

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: 5.74

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.45

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