Ethyl 1-((1-(2-((7-(4-(Pyridin-3-yl)-1H-1,2,3-triazol-1-yl)heptyl)carbamoyl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)piperidin-4-carboxylate

ID: ALA4464821

PubChem CID: 155530829

Max Phase: Preclinical

Molecular Formula: C32H41N9O3

Molecular Weight: 599.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCN(Cc2cn(-c3ccccc3C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)nn2)CC1

Standard InChI:  InChI=1S/C32H41N9O3/c1-2-44-32(43)25-14-19-39(20-15-25)22-27-23-41(38-35-27)30-13-7-6-12-28(30)31(42)34-17-8-4-3-5-9-18-40-24-29(36-37-40)26-11-10-16-33-21-26/h6-7,10-13,16,21,23-25H,2-5,8-9,14-15,17-20,22H2,1H3,(H,34,42)

Standard InChI Key:  BGAYAICCBULXAO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4464821

   ---

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: 599.74

Molecular Weight (Monoisotopic): 599.3332

AlogP: 4.08

#Rotatable Bonds: 15

Polar Surface Area: 132.95

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.03

CX LogP: 3.93

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -1.68

References

1. Travelli C, Aprile S, Mattoteia D, Colombo G, Clemente N, Scanziani E, Terrazzino S, Alisi MA, Polenzani L, Grosa G, Genazzani AA, Tron GC, Galli U..  (2019)  Identification of potent triazolylpyridine nicotinamide phosphoribosyltransferase (NAMPT) inhibitors bearing a 1,2,3-triazole tail group.,  181  [PMID:31400709] [10.1016/j.ejmech.2019.111576]

Source

Source(1):

• Scientific Literature