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1-Phenyl-2-(1H-imidazol-1-yl)ethyl 4-oxo-4-phenylbutanoate hydrochloride ID: ALA4075876
PubChem CID: 137649481
Max Phase: Preclinical
Molecular Formula: C21H21ClN2O3
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.O=C(CCC(=O)c1ccccc1)OC(Cn1ccnc1)c1ccccc1
Standard InChI: InChI=1S/C21H20N2O3.ClH/c24-19(17-7-3-1-4-8-17)11-12-21(25)26-20(15-23-14-13-22-16-23)18-9-5-2-6-10-18;/h1-10,13-14,16,20H,11-12,15H2;1H
Standard InChI Key: PMTCWYCGPGZVOO-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 28 0 0 0 0 0 0 0 0999 V2000
10.7545 -10.4893 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3494 -8.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0612 -8.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3494 -7.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6335 -8.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6335 -9.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3494 -9.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6799 -11.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9369 -11.8106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7620 -11.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0150 -11.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3494 -10.5410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9177 -9.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2059 -9.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 -9.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 -10.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2059 -10.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9177 -10.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7764 -8.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4903 -8.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4888 -9.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2055 -8.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9167 -8.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6314 -8.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6332 -7.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9143 -6.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2026 -7.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 4 2 0
2 5 1 0
6 7 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
8 12 1 0
7 12 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
13 18 2 0
6 13 1 0
5 6 1 0
3 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 22 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 348.40Molecular Weight (Monoisotopic): 348.1474AlogP: 3.83#Rotatable Bonds: 8Polar Surface Area: 61.19Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.77CX LogP: 3.19CX LogD: 3.13Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.46Np Likeness Score: -0.63
References 1. Doğan İS, Saraç S, Sari S, Kart D, Eşsiz Gökhan Ş, Vural İ, Dalkara S.. (2017) New azole derivatives showing antimicrobial effects and their mechanism of antifungal activity by molecular modeling studies., 130 [PMID:28242548 ] [10.1016/j.ejmech.2017.02.035 ]