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Imibenconazole
ID: ALA3218922
Cas Number: 86598-92-7
PubChem CID: 93483
Max Phase: Preclinical
Molecular Formula: C17H13Cl3N4S
Molecular Weight: 411.75
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Clc1ccc(CS/C(Cn2cncn2)=N\c2ccc(Cl)cc2Cl)cc1
Standard InChI: InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2/b23-17-
Standard InChI Key: AGKSTYPVMZODRV-QJOMJCCJSA-N
Molfile:
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
4.7818 -2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4955 -4.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2119 -3.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2091 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 -2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 -1.7004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4953 -5.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -5.4191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 -6.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 -6.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 -6.6568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -6.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2629 -5.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 -5.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 -5.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -6.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2094 -6.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9203 -6.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6344 -6.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6350 -5.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9156 -5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -5.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9160 -7.4851 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3523 -5.0096 0.0000 Cl 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
6 7 1 0
3 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
11 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 13 1 0
12 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
19 24 1 0
21 25 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 |
Calculated Properties
Molecular Weight: 411.75 | Molecular Weight (Monoisotopic): 409.9927 | AlogP: 5.90 | #Rotatable Bonds: 5 |
Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 2.30 | CX LogP: 5.69 | CX LogD: 5.69 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: -1.71 |
References
1. Kamenecka TM, Lyda B, Chang MR, Griffin PR. (2013) Synthetic modulators of the retinoic acid receptor-related orphan receptors, 4 (5): [10.1039/C3MD00005B] |