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

ID: ALA361867

PubChem CID: 11204057

Max Phase: Preclinical

Molecular Formula: C36H36N6O2

Molecular Weight: 584.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2c(CCCCc3nnc(COc4ccccc4)n3Cc3ccccc3)nnc2COc2ccccc2)cc1

Standard InChI:  InChI=1S/C36H36N6O2/c1-5-15-29(16-6-1)25-41-33(37-39-35(41)27-43-31-19-9-3-10-20-31)23-13-14-24-34-38-40-36(28-44-32-21-11-4-12-22-32)42(34)26-30-17-7-2-8-18-30/h1-12,15-22H,13-14,23-28H2

Standard InChI Key:  YSGVAQGHIYGWLA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA361867

   4-Benzyl-3-[4-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]butyl]-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: 584.72

Molecular Weight (Monoisotopic): 584.2900

AlogP: 6.69

#Rotatable Bonds: 15

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: 6.15

CX LogD: 6.15

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -0.70

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