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(5-Amino-3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl)(naphthalen-2-yl)-methanone
ID: ALA4754247
PubChem CID: 162654991
Max Phase: Preclinical
Molecular Formula: C18H13N5O
Molecular Weight: 315.34
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1nc(-c2ccccn2)nn1C(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C18H13N5O/c19-18-21-16(15-7-3-4-10-20-15)22-23(18)17(24)14-9-8-12-5-1-2-6-13(12)11-14/h1-11H,(H2,19,21,22)
Standard InChI Key: LOMJHEAYYYPWDO-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
34.9934 -4.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9922 -5.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7003 -6.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4099 -5.7676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.4071 -4.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6985 -4.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1110 -4.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8588 -4.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.4033 -4.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9920 -3.5493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.1934 -3.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.2164 -4.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.3215 -2.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1339 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8387 -2.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.6148 -3.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4265 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4593 -1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2699 -1.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7566 -2.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5727 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9030 -1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4112 -1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5969 -1.1277 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
5 7 1 0
9 12 1 0
10 13 1 0
13 14 1 0
13 15 2 0
14 16 2 0
16 17 1 0
17 20 2 0
18 14 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 315.34 | Molecular Weight (Monoisotopic): 315.1120 | AlogP: 2.76 | #Rotatable Bonds: 2 |
Polar Surface Area: 86.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.96 | CX LogD: 3.96 |
Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.35 |
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] |