4-benzyl-3-[8-(4-benzyl-5-phenoxymethyl-4H-1,2,4-triazol-3-yl)octyl]-5-phenoxymethyl-4H-1,2,4-triazole

ID: ALA175928

PubChem CID: 11181257

Max Phase: Preclinical

Molecular Formula: C40H44N6O2

Molecular Weight: 640.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2c(CCCCCCCCc3nnc(COc4ccccc4)n3Cc3ccccc3)nnc2COc2ccccc2)cc1

Standard InChI:  InChI=1S/C40H44N6O2/c1(3-17-27-37-41-43-39(31-47-35-23-13-7-14-24-35)45(37)29-33-19-9-5-10-20-33)2-4-18-28-38-42-44-40(32-48-36-25-15-8-16-26-36)46(38)30-34-21-11-6-12-22-34/h5-16,19-26H,1-4,17-18,27-32H2

Standard InChI Key:  PQDIVTQLXXBRSQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA175928

   4-Benzyl-3-[8-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]octyl]-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: 640.83

Molecular Weight (Monoisotopic): 640.3526

AlogP: 8.25

#Rotatable Bonds: 19

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: 7.93

CX LogD: 7.93

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: -0.62

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