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ID: ALA35169
Max Phase: Preclinical
Molecular Formula: C14H13NO4
Molecular Weight: 259.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C(CN1C(=O)c2ccccc2C1=O)C(C)=O
Standard InChI: InChI=1S/C14H13NO4/c1-8(16)12(9(2)17)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h3-6,12H,7H2,1-2H3
Standard InChI Key: XIMLYUAJDIUXCV-UHFFFAOYSA-N
Associated Targets(Human)
Androgen Receptor 11781 Activities
HL-60 67320 Activities
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MDA-N 28205 Activities
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SN12C 47755 Activities
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ACHN 49357 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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SF-539 44845 Activities
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K562 73714 Activities
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A498 42825 Activities
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OVCAR-3 48710 Activities
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HOP-62 47048 Activities
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OVCAR-8 47708 Activities
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U-251 51189 Activities
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OVCAR-5 45555 Activities
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MDA-MB-231 73002 Activities
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SNB-19 46794 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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OVCAR-4 44535 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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HCC 2998 41480 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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EKVX 44102 Activities
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SF-268 49410 Activities
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MCF7 126967 Activities
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PC-3 62116 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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T47D 39041 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 Activities
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Hs-578T 29457 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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HT-29 80576 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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Associated Targets(non-human)
SC-3 21 Activities
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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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Properties
| Molecular Weight: 259.26 | Molecular Weight (Monoisotopic): 259.0845 | AlogP: 1.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.28 | CX Basic pKa: | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.60 | Np Likeness Score: -0.45 |
References
| 1. Miyachi H, Azuma A, Kitamoto T, Hayashi K, Kato S, Koga M, Sato B, Hashimoto Y. (1997) Potent novel nonsteroidal androgen antagonists with a phthalimide skeleton, 7 (11): [10.1016/S0960-894X(97)00249-7] |
| 2. PubChem BioAssay data set, |
Source
Source(2):