N-benzyl-1-(4-(4-((6-(trifluoromethyl)pyridin-2-yl)methylcarbamoyl)-1H-1,2,3-triazol-1-yl)butyl)-1H-1,2,3-triazole-4-carboxamide

ID: ALA4539656

PubChem CID: 155550005

Max Phase: Preclinical

Molecular Formula: C24H24F3N9O2

Molecular Weight: 527.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccccc1)c1cn(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)nn1

Standard InChI:  InChI=1S/C24H24F3N9O2/c25-24(26,27)21-10-6-9-18(30-21)14-29-23(38)20-16-36(34-32-20)12-5-4-11-35-15-19(31-33-35)22(37)28-13-17-7-2-1-3-8-17/h1-3,6-10,15-16H,4-5,11-14H2,(H,28,37)(H,29,38)

Standard InChI Key:  YYWCONLJNKRVSY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539656

   ---

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: 527.51

Molecular Weight (Monoisotopic): 527.2005

AlogP: 2.62

#Rotatable Bonds: 11

Polar Surface Area: 132.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.29

CX Basic pKa: 0.46

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.62

References

1. Li L, Meng Y, Li Z, Dai W, Xu X, Bi X, Bian J..  (2019)  Discovery and development of small molecule modulators targeting glutamine metabolism.,  163  [PMID:30522056] [10.1016/j.ejmech.2018.11.066]

Source

Source(1):

• Scientific Literature