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2-(4-methoxyphenyl)-5-(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)-1,3,4-oxadiazole
ID: ALA3099517
PubChem CID: 72947283
Max Phase: Preclinical
Molecular Formula: C25H20N4O2
Molecular Weight: 408.46
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(-c2nnc(-c3c(-c4ccccc4)nn(-c4ccccc4)c3C)o2)cc1
Standard InChI: InChI=1S/C25H20N4O2/c1-17-22(25-27-26-24(31-25)19-13-15-21(30-2)16-14-19)23(18-9-5-3-6-10-18)28-29(17)20-11-7-4-8-12-20/h3-16H,1-2H3
Standard InChI Key: UGQHHEYONMSNCG-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 35 0 0 0 0 0 0 0 0999 V2000
20.6770 -18.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8598 -18.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6034 -19.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.2621 -20.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9256 -19.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2572 -20.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5459 -21.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5414 -22.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2476 -22.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9597 -22.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9607 -21.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7015 -19.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3851 -18.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7229 -17.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2467 -16.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4326 -16.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0971 -17.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5754 -18.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1602 -18.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9774 -18.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2339 -17.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5751 -16.9665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9117 -17.4435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.0126 -17.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6170 -17.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3948 -17.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5694 -16.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9600 -16.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1845 -16.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3476 -16.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9528 -17.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 1 2 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
4 6 1 0
5 12 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
2 13 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 19 2 0
1 19 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 24 1 0
21 24 1 0
27 30 1 0
30 31 1 0
M END
Associated Targets(non-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: 408.46 | Molecular Weight (Monoisotopic): 408.1586 | AlogP: 5.57 | #Rotatable Bonds: 5 |
Polar Surface Area: 65.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 1.31 | CX LogP: 5.17 | CX LogD: 5.17 |
Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.15 |
References
1. Ningaiah S, Bhadraiah UK, Doddaramappa SD, Keshavamurthy S, Javarasetty C.. (2014) Novel pyrazole integrated 1,3,4-oxadiazoles: synthesis, characterization and antimicrobial evaluation., 24 (1): [PMID:24316123] [10.1016/j.bmcl.2013.11.029] |