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3-(Pyridin-4-yl)-1-tosyl-1H-1,2,4-triazol-5-amine
ID: ALA4791078
PubChem CID: 162670399
Max Phase: Preclinical
Molecular Formula: C14H13N5O2S
Molecular Weight: 315.36
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)n[nH]2)cc1
Standard InChI: InChI=1S/C14H13N5O2S/c1-10-2-4-12(5-3-10)22(20,21)19-14-16-13(17-18-14)11-6-8-15-9-7-11/h2-9H,1H3,(H2,16,17,18,19)
Standard InChI Key: UEVIEGLUPJPGTQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
18.2382 -19.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8202 -20.4422 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19.0332 -19.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7995 -21.2711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4476 -20.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1762 -20.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3568 -20.0238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1280 -20.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2309 -21.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3579 -21.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7397 -20.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9702 -20.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8214 -21.6269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4482 -22.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2152 -21.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6075 -20.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7954 -21.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5779 -21.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1721 -21.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9783 -20.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1961 -20.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9557 -21.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 4 1 0
5 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
9 2 1 0
2 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
19 22 1 0
M END
Associated Targets(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: 315.36 | Molecular Weight (Monoisotopic): 315.0790 | AlogP: 1.98 | #Rotatable Bonds: 4 |
Polar Surface Area: 100.63 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 5.76 | CX Basic pKa: 2.96 | CX LogP: 2.50 | CX LogD: 1.53 |
Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.95 |
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] |