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ID: ALA1979155
Max Phase: Preclinical
Molecular Formula: C25H15NO6
Molecular Weight: 425.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)C1C(c1ccc([N+](=O)[O-])cc1)C1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C25H15NO6/c27-22-15-5-1-2-6-16(15)23(28)20(22)19(13-9-11-14(12-10-13)26(31)32)21-24(29)17-7-3-4-8-18(17)25(21)30/h1-12,19-21H
Standard InChI Key: IMSFIAWRQCLBNS-UHFFFAOYSA-N
Associated Targets(Human)
SN12C 47755 Activities
NCI-H23 49055 Activities
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ACHN 49357 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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SF-539 44845 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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DMS-273 14108 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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TK-10 45540 Activities
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M19-MEL 15326 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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NCI-H522 44358 Activities
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XF498 12972 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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SK-MEL-2 46422 Activities
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KM-20L2 14967 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCC 2998 41480 Activities
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HCT-15 51914 Activities
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SF-268 49410 Activities
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HCT-116 91556 Activities
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EKVX 44102 Activities
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DMS-114 15429 Activities
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LXFL 529 14112 Activities
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SK-OV-3 52876 Activities
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UACC-62 47335 Activities
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NCI-H460 60772 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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RXF 631 11415 Activities
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UACC-257 46019 Activities
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SNB-78 14240 Activities
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786-0 47912 Activities
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DLD-1 17511 Activities
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CCRF-CEM 65223 Activities
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NCI-H226 44470 Activities
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HT-29 80576 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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HOP-18 11577 Activities
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Myocilin 24 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: 425.40 | Molecular Weight (Monoisotopic): 425.0899 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.50 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -0.27 |
References
| 1. PubChem BioAssay data set, |
| 2. Srinivasan B, Tonddast-Navaei S, Skolnick J.. (2017) Pocket detection and interaction-weighted ligand-similarity search yields novel high-affinity binders for Myocilin-OLF, a protein implicated in glaucoma., 27 (17): [PMID:28739043] [10.1016/j.bmcl.2017.07.035] |
Source
Source(2):