2-(Pyridin-3-yl)-N-(7-(4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl)heptyl)benzamide

ID: ALA4555764

PubChem CID: 86305867

Max Phase: Preclinical

Molecular Formula: C26H28N6O

Molecular Weight: 440.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1cccnc1

Standard InChI:  InChI=1S/C26H28N6O/c33-26(24-13-5-4-12-23(24)21-10-8-14-27-18-21)29-16-6-2-1-3-7-17-32-20-25(30-31-32)22-11-9-15-28-19-22/h4-5,8-15,18-20H,1-3,6-7,16-17H2,(H,29,33)

Standard InChI Key:  UIYYIDXXCWHXEC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.8089  -21.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6244  -21.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0313  -20.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6239  -20.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8054  -20.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4021  -20.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8516  -20.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3318  -21.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1091  -21.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1093  -20.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3321  -20.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8124  -19.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5235  -20.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2278  -19.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9389  -20.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6431  -19.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0585  -19.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7696  -20.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4739  -19.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1850  -20.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4671  -19.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1889  -21.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8992  -21.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6044  -21.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5949  -20.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8841  -19.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8728  -19.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5772  -18.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5679  -17.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8548  -17.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1497  -17.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1625  -18.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  3  7  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4555764

   2-pyridin-3-yl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide

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: 440.55

Molecular Weight (Monoisotopic): 440.2325

AlogP: 4.78

#Rotatable Bonds: 11

Polar Surface Area: 85.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.73

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.37

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