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1-3-[3-(tert-butyl) phenyl]-(1,2,4-triazol-4-yl)]-3-methoxybenzene
ID: ALA379092
PubChem CID: 10286378
Max Phase: Preclinical
Molecular Formula: C19H21N3O
Molecular Weight: 307.40
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cccc(-n2cnnc2-c2cccc(C(C)(C)C)c2)c1
Standard InChI: InChI=1S/C19H21N3O/c1-19(2,3)15-8-5-7-14(11-15)18-21-20-13-22(18)16-9-6-10-17(12-16)23-4/h5-13H,1-4H3
Standard InChI Key: LFWAVNRDCVJWNS-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-4.1573 0.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7509 1.9367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 1.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 -0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0338 -0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 -0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 1.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8671 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8620 -1.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1443 -1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4302 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 -1.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 -1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 1.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0
2 3 2 0
12 13 2 0
6 7 2 0
13 14 1 0
1 2 1 0
14 15 2 0
7 8 1 0
15 16 1 0
3 4 1 0
16 17 2 0
17 12 1 0
1 12 1 0
8 9 2 0
16 18 1 0
4 5 2 0
18 19 1 0
9 10 1 0
10 20 1 0
5 1 1 0
20 21 1 0
10 11 2 0
20 22 1 0
11 6 1 0
20 23 1 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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: 307.40 | Molecular Weight (Monoisotopic): 307.1685 | AlogP: 4.24 | #Rotatable Bonds: 3 |
Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 1.74 | CX LogP: 4.19 | CX LogD: 4.19 |
Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.73 |
References
1. Zhang Q, Keenan SM, Peng Y, Nair AC, Yu SJ, Howells RD, Welsh WJ.. (2006) Discovery of novel triazole-based opioid receptor antagonists., 49 (14): [PMID:16821764] [10.1021/jm0601250] |