N-(3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)benzamide

ID: ALA4797183

PubChem CID: 162675742

Max Phase: Preclinical

Molecular Formula: C14H11N5O

Molecular Weight: 265.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(-c2cccnc2)n[nH]1)c1ccccc1

Standard InChI:  InChI=1S/C14H11N5O/c20-13(10-5-2-1-3-6-10)17-14-16-12(18-19-14)11-7-4-8-15-9-11/h1-9H,(H2,16,17,18,19,20)

Standard InChI Key:  JPJWLXDMTIOTSV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   16.6137   -9.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2660   -8.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9946   -7.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1711   -7.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9381   -8.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0535   -8.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1639   -8.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5457   -8.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7721   -8.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192   -9.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -9.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0212   -9.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6508   -8.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4383   -8.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4565   -7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6262   -9.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4128   -9.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0111   -8.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8133   -8.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0269   -7.8672    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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4797183

   ---

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: 265.28

Molecular Weight (Monoisotopic): 265.0964

AlogP: 2.12

#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: 8.39

CX Basic pKa: 3.73

CX LogP: 2.51

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -2.03

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