(5-Amino-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl)(cyclohexyl)-methanone

ID: ALA4756713

PubChem CID: 162655757

Max Phase: Preclinical

Molecular Formula: C14H17N5O

Molecular Weight: 271.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(-c2ccncc2)n[nH]1)C1CCCCC1

Standard InChI:  InChI=1S/C14H17N5O/c20-13(11-4-2-1-3-5-11)17-14-16-12(18-19-14)10-6-8-15-9-7-10/h6-9,11H,1-5H2,(H2,16,17,18,19,20)

Standard InChI Key:  FHNMKTHKWQBUHT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   27.6458   -9.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2981   -8.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0267   -7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2031   -7.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9702   -8.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0855   -8.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1960   -8.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778   -8.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8042   -8.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6513   -9.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2822   -9.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0533   -9.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6829   -8.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4704   -8.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4886   -7.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6546   -9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4381   -9.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0386   -8.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8460   -8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0570   -7.8699    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  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756713

   ---

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: 271.32

Molecular Weight (Monoisotopic): 271.1433

AlogP: 2.39

#Rotatable Bonds: 3

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.29

CX Basic pKa: 2.94

CX LogP: 2.75

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -1.96

References

1. Korff M,Imberg L,Will JM,Bückreiß N,Kalinina SA,Wenzel BM,Kastner GA,Daniliuc CG,Barth M,Ovsepyan RA,Butov KR,Humpf HU,Lehr M,Panteleev MA,Poso A,Karst U,Steinmetzer T,Bendas G,Kalinin DV.  (2020)  Acylated 1H-1,2,4-Triazol-5-amines Targeting Human Coagulation Factor XIIa and Thrombin: Conventional and Microscale Synthesis, Anticoagulant Properties, and Mechanism of Action.,  63  (21): [PMID:33089691] [10.1021/acs.jmedchem.0c01635]

Source

Source(1):

• Scientific Literature