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ID: ALA3220351
Max Phase: Preclinical
Molecular Formula: C20H17NO2
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=C2\Cc3c([nH]c4ccccc34)C2=O)cc(C)c1O
Standard InChI: InChI=1S/C20H17NO2/c1-11-7-13(8-12(2)19(11)22)9-14-10-16-15-5-3-4-6-17(15)21-18(16)20(14)23/h3-9,21-22H,10H2,1-2H3/b14-9+
Standard InChI Key: UARREZXQHNRRPL-NTEUORMPSA-N
Associated Targets(Human)
TK-10 45540 Activities
NCI-H23 49055 Activities
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A549 127892 Activities
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SK-MEL-28 48833 Activities
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HL-60(TB) 4309 Activities
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K562 73714 Activities
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Malme-3M 44254 Activities
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COLO 205 50209 Activities
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HT-29 80576 Activities
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T47D 39041 Activities
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NCI-H322M 45589 Activities
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NCI-H226 44470 Activities
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HCC 2998 41480 Activities
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HOP-92 41141 Activities
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MOLT-4 49676 Activities
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786-0 47912 Activities
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A498 42825 Activities
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PC-3 62116 Activities
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IGROV-1 47897 Activities
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MDA-MB-231 73002 Activities
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SF-295 48000 Activities
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MDA-MB-468 9477 Activities
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CCRF-CEM 65223 Activities
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DU-145 51482 Activities
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RXF 393 41971 Activities
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CAKI-1 44928 Activities
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U-251 51189 Activities
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SF-268 49410 Activities
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SK-OV-3 52876 Activities
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SNB-19 46794 Activities
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MCF7 126967 Activities
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LOX IMVI 44321 Activities
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RPMI-8226 44974 Activities
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HOP-62 47048 Activities
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SN12C 47755 Activities
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SF-539 44845 Activities
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HCT-116 91556 Activities
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KM12 47707 Activities
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NCI-H460 60772 Activities
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M14 47487 Activities
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SW-620 52400 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-5 47095 Activities
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SR 39847 Activities
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SNB-75 44215 Activities
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MDA-MB-435 38290 Activities
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NCI-H522 44358 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: 303.36 | Molecular Weight (Monoisotopic): 303.1259 | AlogP: 4.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.71 | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: 0.19 |
References
| 1. Tunbridge GA, Oram J, Caggiano L. (2013) Design, synthesis and antiproliferative activity of indole analogues of indanocine, 4 (11): [10.1039/C3MD00200D] |
Source
Source(1):