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

ID: ALA194665

PubChem CID: 394049

Max Phase: Preclinical

Molecular Formula: C46H46N8O4

Molecular Weight: 774.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(OCc2nnc(CCCCCCCCc3nnc(COc4ccc5ccccc5c4O)n3Nc3ccccc3)n2Nc2ccccc2)ccc2ccccc12

Standard InChI:  InChI=1S/C46H46N8O4/c55-45-37-23-15-13-17-33(37)27-29-39(45)57-31-43-49-47-41(53(43)51-35-19-7-5-8-20-35)25-11-3-1-2-4-12-26-42-48-50-44(54(42)52-36-21-9-6-10-22-36)32-58-40-30-28-34-18-14-16-24-38(34)46(40)56/h5-10,13-24,27-30,51-52,55-56H,1-4,11-12,25-26,31-32H2

Standard InChI Key:  UVKTWWXWFPPPED-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA194665

   2-[[4-Anilino-5-[8-[4-anilino-5-[(1-hydroxy-2-naphthyl)oxymethyl]-1,2,4-triazol-3-yl]octyl]-1,2,4-triazol-3-yl]methoxy]naphthalen-1-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: 774.93

Molecular Weight (Monoisotopic): 774.3642

AlogP: 9.62

#Rotatable Bonds: 19

Polar Surface Area: 144.40

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.25

CX Basic pKa: 1.81

CX LogP: 8.27

CX LogD: 8.26

Aromatic Rings: 8

Heavy Atoms: 58

QED Weighted: 0.06

Np Likeness Score: -0.34

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