4-benzyl-3-[6-(4-benzyl-5-phenoxymethyl-4H-1,2,4-triazol-3-yl)hexyl]-5-phenoxymethyl-4H-1,2,4-triazole

ID: ALA194874

PubChem CID: 11479040

Max Phase: Preclinical

Molecular Formula: C38H40N6O2

Molecular Weight: 612.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2c(CCCCCCc3nnc(COc4ccccc4)n3Cc3ccccc3)nnc2COc2ccccc2)cc1

Standard InChI:  InChI=1S/C38H40N6O2/c1(15-25-35-39-41-37(29-45-33-21-11-5-12-22-33)43(35)27-31-17-7-3-8-18-31)2-16-26-36-40-42-38(30-46-34-23-13-6-14-24-34)44(36)28-32-19-9-4-10-20-32/h3-14,17-24H,1-2,15-16,25-30H2

Standard InChI Key:  SKEGYQKZVAXRKP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 46 51  0  0  0  0  0  0  0  0999 V2000
    6.4375   -1.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -2.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -2.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -0.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -2.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4375   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5125   -2.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0
  3  1  1  0
  4  2  1  0
  5  3  2  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9  1  1  0
 10 21  1  0
 11  1  1  0
 12  2  1  0
 13  4  1  0
 14  3  1  0
 15 13  1  0
 16 14  1  0
 17 11  1  0
 18 12  1  0
 19 15  1  0
 20 16  1  0
 21 32  1  0
 22  9  1  0
 23 17  2  0
 24 18  2  0
 25 18  1  0
 26 17  1  0
 27 19  1  0
 28 20  2  0
 29 19  2  0
 30 20  1  0
 31 22  1  0
 32 34  1  0
 33 31  1  0
 34 33  1  0
 35 27  2  0
 36 28  1  0
 37 23  1  0
 38 24  1  0
 39 25  2  0
 40 29  1  0
 41 26  2  0
 42 30  2  0
 43 41  1  0
 44 42  1  0
 45 40  2  0
 46 39  1  0
  5  7  1  0
 43 37  2  0
 36 44  2  0
  6  4  2  0
 46 38  2  0
 45 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA194874

   4-Benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole

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: 612.78

Molecular Weight (Monoisotopic): 612.3213

AlogP: 7.47

#Rotatable Bonds: 17

Polar Surface Area: 79.88

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.36

CX LogP: 7.04

CX LogD: 7.04

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: -0.65

References

1. García MA, Martín-Santamaría S, Cacho M, de la Llave FM, Julián M, Martínez A, de Pascual-Teresa B, Ramos A..  (2005)  Synthesis, biological evaluation, and three-dimensional quantitative structure-activity relationship study of small-molecule positive modulators of adrenomedullin.,  48  (12): [PMID:15943480] [10.1021/jm050021+]

Source

Source(1):

• Scientific Literature