N,N'-(4,4'-(4,4'-(1,3-phenylene)bis(1H-1,2,3-triazole-4,1-diyl))bis(4,1-phenylene))bis(3-(piperidin-1-yl)propanamide)

ID: ALA4526267

PubChem CID: 15946399

Max Phase: Preclinical

Molecular Formula: C38H44N10O2

Molecular Weight: 672.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCN1CCCCC1)Nc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(NC(=O)CCN6CCCCC6)cc5)nn4)c3)nn2)cc1

Standard InChI:  InChI=1S/C38H44N10O2/c49-37(18-24-45-20-3-1-4-21-45)39-31-10-14-33(15-11-31)47-27-35(41-43-47)29-8-7-9-30(26-29)36-28-48(44-42-36)34-16-12-32(13-17-34)40-38(50)19-25-46-22-5-2-6-23-46/h7-17,26-28H,1-6,18-25H2,(H,39,49)(H,40,50)

Standard InChI Key:  PLJANQGCTXHSJX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4526267

   3-piperidin-1-yl-N-[4-[4-[3-[1-[4-(3-piperidin-1-ylpropanoylamino)phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 672.84

Molecular Weight (Monoisotopic): 672.3649

AlogP: 5.81

#Rotatable Bonds: 12

Polar Surface Area: 126.10

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 9.63

CX LogP: 5.88

CX LogD: 2.03

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -1.19

References

1. Prasher P, Sharma M..  (2019)  Tailored therapeutics based on 1,2,3-1H-triazoles: a mini review.,  10  (8): [PMID:31534652] [10.1039/C9MD00218A]

Source

Source(1):

• Scientific Literature