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

ID: ALA372706

PubChem CID: 11273402

Max Phase: Preclinical

Molecular Formula: C37H38N6O2

Molecular Weight: 598.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2c(CCCCCc3nnc(COc4ccccc4)n3Cc3ccccc3)nnc2COc2ccccc2)cc1

Standard InChI:  InChI=1S/C37H38N6O2/c1-6-16-30(17-7-1)26-42-34(38-40-36(42)28-44-32-20-10-3-11-21-32)24-14-5-15-25-35-39-41-37(29-45-33-22-12-4-13-23-33)43(35)27-31-18-8-2-9-19-31/h1-4,6-13,16-23H,5,14-15,24-29H2

Standard InChI Key:  LCURXQYWHZFBHZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA372706

   4-Benzyl-3-[5-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pentyl]-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: 598.75

Molecular Weight (Monoisotopic): 598.3056

AlogP: 7.08

#Rotatable Bonds: 16

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: 6.59

CX LogD: 6.59

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: -0.66

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