1-(4-amino-5-{8-[4-amino-5-(2-hydroxy-1-naphthyloxymethyl)-4H-1,2,4-triazol-3-yl]octyl}-4H-1,2,4-triazol-3-ylmethoxy)-2-naphthalenol

ID: ALA195587

PubChem CID: 394045

Max Phase: Preclinical

Molecular Formula: C34H38N8O4

Molecular Weight: 622.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nn1c(CCCCCCCCc2nnc(COc3c(O)ccc4ccccc34)n2N)nnc1COc1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C34H38N8O4/c35-41-29(37-39-31(41)21-45-33-25-13-9-7-11-23(25)17-19-27(33)43)15-5-3-1-2-4-6-16-30-38-40-32(42(30)36)22-46-34-26-14-10-8-12-24(26)18-20-28(34)44/h7-14,17-20,43-44H,1-6,15-16,21-22,35-36H2

Standard InChI Key:  NUXQTLBRCMZPEU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA195587

   1-[[4-Amino-5-[8-[4-amino-5-[(2-hydroxy-1-naphthyl)oxymethyl]-1,2,4-triazol-3-yl]octyl]-1,2,4-triazol-3-yl]methoxy]naphthalen-2-ol

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: 622.73

Molecular Weight (Monoisotopic): 622.3016

AlogP: 5.30

#Rotatable Bonds: 15

Polar Surface Area: 172.38

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 9.42

CX Basic pKa: 2.23

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: -0.30

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