2'-((7-(4-(Pyridin-3-yl)-1H-1,2,3-triazol-1-yl)heptyl)carbamoyl)-[1,1'-biphenyl]-3-carboxylic acid

ID: ALA4561248

PubChem CID: 117679755

Max Phase: Preclinical

Molecular Formula: C28H29N5O3

Molecular Weight: 483.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)c1

Standard InChI:  InChI=1S/C28H29N5O3/c34-27(25-14-5-4-13-24(25)21-10-8-11-22(18-21)28(35)36)30-16-6-2-1-3-7-17-33-20-26(31-32-33)23-12-9-15-29-19-23/h4-5,8-15,18-20H,1-3,6-7,16-17H2,(H,30,34)(H,35,36)

Standard InChI Key:  RISXIPGADPIRON-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.3504  -14.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1058  -11.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 31 32  1  0
 32 33  2  0
 33 28  1  0
 27 28  1  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4561248

   3-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid

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: 483.57

Molecular Weight (Monoisotopic): 483.2270

AlogP: 5.09

#Rotatable Bonds: 12

Polar Surface Area: 110.00

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.73

CX Basic pKa: 4.34

CX LogP: 4.36

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.28

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