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

ID: ALA3609825

PubChem CID: 122187856

Max Phase: Preclinical

Molecular Formula: C31H42FN3O3

Molecular Weight: 523.69

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H42FN3O3/c1-20(2)29-23-14-13-22(32)18-24(23)27(37-6)19-31(29,38-30(36)21(3)4)15-17-35(5)16-9-12-28-33-25-10-7-8-11-26(25)34-28/h7-8,10-11,13-14,18,20-21,27,29H,9,12,15-17,19H2,1-6H3,(H,33,34)/t27-,29+,31-/m1/s1

Standard InChI Key:  HQBVENHUOCSWIS-SXQNJKPJSA-N

Molfile:  

     RDKit          2D

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  7 37  1  1
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M  END

Alternative Forms

1. Parent:

   

   ALA3609825

   ---

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: 6.43

#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: 5.91

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -0.19

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