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

ID: ALA4446772

PubChem CID: 155518745

Max Phase: Preclinical

Molecular Formula: C31H42N10O

Molecular Weight: 570.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)N1CCN(Cc2cn(-c3ccccc3C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)nn2)CC1

Standard InChI:  InChI=1S/C31H42N10O/c1-25(2)39-19-17-38(18-20-39)22-27-23-41(37-34-27)30-13-7-6-12-28(30)31(42)33-15-8-4-3-5-9-16-40-24-29(35-36-40)26-11-10-14-32-21-26/h6-7,10-14,21,23-25H,3-5,8-9,15-20,22H2,1-2H3,(H,33,42)

Standard InChI Key:  MONXGYOZOQWUGM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.7403  -22.7151    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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 34 35  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4446772

   ---

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: 570.75

Molecular Weight (Monoisotopic): 570.3543

AlogP: 3.83

#Rotatable Bonds: 14

Polar Surface Area: 109.89

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.93

CX LogP: 3.97

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.85

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