4N-phenyl-3-{8-[4-anilino-5-(2,4-dichlorophenoxymethyl)-4H-1,2,4-triazol-3-yl]octyl}-5-(2,4-dichlorophenoxymethyl)-4H-1,2,4-triazol-4-amine

ID: ALA363569

PubChem CID: 394051

Max Phase: Preclinical

Molecular Formula: C38H38Cl4N8O2

Molecular Weight: 780.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc(Cl)cc4Cl)n3Nc3ccccc3)n2Nc2ccccc2)c(Cl)c1

Standard InChI:  InChI=1S/C38H38Cl4N8O2/c39-27-19-21-33(31(41)23-27)51-25-37-45-43-35(49(37)47-29-13-7-5-8-14-29)17-11-3-1-2-4-12-18-36-44-46-38(50(36)48-30-15-9-6-10-16-30)26-52-34-22-20-28(40)24-32(34)42/h5-10,13-16,19-24,47-48H,1-4,11-12,17-18,25-26H2

Standard InChI Key:  VCMQJXCLTUZMHR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA363569

   3-[8-[4-anilino-5-[(2,4-dichlorophenoxy)methyl]-1,2,4-triazol-3-yl]octyl]-5-[(2,4-dichlorophenoxy)methyl]-N-phenyl-1,2,4-triazol-4-amine

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: 780.59

Molecular Weight (Monoisotopic): 778.1872

AlogP: 10.52

#Rotatable Bonds: 19

Polar Surface Area: 103.94

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.89

CX LogP: 9.31

CX LogD: 9.31

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.08

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+]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays