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ID: ALA2007418
Max Phase: Preclinical
Molecular Formula: C30H34N2O3
Molecular Weight: 470.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)c(C)c1
Standard InChI: InChI=1S/C30H34N2O3/c1-16-14-18(35-5)11-13-23(16)32-28(33)25-21-15-17(30(2,3)4)10-12-19(21)24-20-8-6-7-9-22(20)31-27(24)26(25)29(32)34/h6-9,11,13-14,17,19,21,25-26,31H,10,12,15H2,1-5H3
Standard InChI Key: XKSSZSZFZRXUPX-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
NCI-H23 49055 Activities
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SN12C 47755 Activities
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ACHN 49357 Activities
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UO-31 46270 Activities
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HL-60 67320 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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K562 73714 Activities
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HOP-62 47048 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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MDA-MB-231 73002 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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KM12 47707 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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BT-549 31254 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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MCF7 126967 Activities
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UACC-62 47335 Activities
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NCI-H460 60772 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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SF-295 48000 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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CCRF-CEM 65223 Activities
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UACC-257 46019 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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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: 470.61 | Molecular Weight (Monoisotopic): 470.2569 | AlogP: 6.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 5.85 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -0.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):