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ID: ALA4789947
Max Phase: Preclinical
Molecular Formula: C30H38N2O2
Molecular Weight: 458.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNCC(O)COc1ccc(/C(=C(\C)c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C30H38N2O2/c1-4-32(5-2)21-20-31-22-28(33)23-34-29-18-16-27(17-19-29)30(26-14-10-7-11-15-26)24(3)25-12-8-6-9-13-25/h6-19,28,31,33H,4-5,20-23H2,1-3H3/b30-24+
Standard InChI Key: NDQOBOLMTKPDHT-BGABXYSRSA-N
Associated Targets(Human)
SR 39847 Activities
CCRF-CEM 65223 Activities
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HL-60(TB) 4309 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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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-H226 44470 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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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 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-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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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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SN12C 47755 Activities
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TK-10 45540 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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OVCAR-8 47708 Activities
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Leukemia cell 223 Activities
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HEK293 82097 Activities
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DNA topoisomerase II alpha 6317 Activities
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SF-268 49410 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 458.65 | Molecular Weight (Monoisotopic): 458.2933 | AlogP: 5.34 | #Rotatable Bonds: 13 |
| Polar Surface Area: 44.73 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 5.63 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -0.56 |
References
| 1. Rani S,Paul K. (2020) Triphenylethylene analogues: Design, synthesis and evaluation of antitumor activity and topoisomerase inhibitors., 208 [PMID:32898794] [10.1016/j.ejmech.2020.112775] |
Source
Source(1):