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ID: ALA4532384
Max Phase: Preclinical
Molecular Formula: C21H22N2O4
Molecular Weight: 366.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CCc1n[nH]c(-c3cc(OC)c(OC)c(OC)c3)c1-2
Standard InChI: InChI=1S/C21H22N2O4/c1-24-14-6-7-15-12(9-14)5-8-16-19(15)20(23-22-16)13-10-17(25-2)21(27-4)18(11-13)26-3/h6-7,9-11H,5,8H2,1-4H3,(H,22,23)
Standard InChI Key: HGVPEUJPOPWOGE-UHFFFAOYSA-N
Associated Targets(Human)
COLO 205 50209 Activities
HCT-116 91556 Activities
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CCRF-CEM 65223 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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RPMI-8226 44974 Activities
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SR 39847 Activities
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A549 127892 Activities
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EKVX 44102 Activities
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HOP-62 47048 Activities
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HOP-92 41141 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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HCC 2998 41480 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SW-620 52400 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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LOX IMVI 44321 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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SK-OV-3 52876 Activities
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786-0 47912 Activities
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A498 42825 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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RXF 393 41971 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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BT-549 31254 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 Activities
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Associated Targets(non-human)
Tubulin 2175 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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
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Properties
| Molecular Weight: 366.42 | Molecular Weight (Monoisotopic): 366.1580 | AlogP: 3.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.04 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: 0.08 |
References
| 1. Jiang J, Zhang Q, Guo J, Fang S, Zhou R, Zhu J, Chen X, Zhou Y, Zheng C.. (2019) Synthesis and biological evaluation of 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-2H-benzo[e]indazoles as new colchicine site inhibitors., 29 (18): [PMID:31362922] [10.1016/j.bmcl.2019.07.042] |
Source
Source(1):