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ID: ALA2413413
Max Phase: Preclinical
Molecular Formula: C39H52O4
Molecular Weight: 584.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C[C@@H](O)[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C\C=C\c6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C39H52O4/c1-34(2)23-28-27-16-17-30-36(5)22-26(15-11-14-25-12-9-8-10-13-25)32(41)35(3,4)29(36)18-19-38(30,7)37(27,6)20-21-39(28,33(42)43)31(40)24-34/h8-16,28-31,40H,17-24H2,1-7H3,(H,42,43)/b14-11+,26-15+/t28-,29-,30+,31+,36-,37+,38+,39-/m0/s1
Standard InChI Key: SHWIWBTXKDGSAW-NSOXVJOPSA-N
Associated Targets(Human)
SK-MEL-2 46422 Activities
MDA-MB-468 9477 Activities
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T47D 39041 Activities
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BT-549 31254 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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UO-31 46270 Activities
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TK-10 45540 Activities
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SN12C 47755 Activities
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RXF 393 41971 Activities
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CAKI-1 44928 Activities
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ACHN 49357 Activities
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A498 42825 Activities
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786-0 47912 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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OVCAR-4 44535 Activities
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OVCAR-3 48710 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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UACC-257 46019 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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MDA-MB-435 38290 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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LOX IMVI 44321 Activities
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U-251 51189 Activities
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SNB-75 44215 Activities
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SNB-19 46794 Activities
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SF-539 44845 Activities
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SF-295 48000 Activities
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SF-268 49410 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HT-29 80576 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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COLO 205 50209 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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A549 127892 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 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: 584.84 | Molecular Weight (Monoisotopic): 584.3866 | AlogP: 8.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.63 | CX Basic pKa: | CX LogP: 8.51 | CX LogD: 5.81 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.28 | Np Likeness Score: 2.42 |
References
| 1. Tailor NK, Boon HL, Sharma M.. (2013) Synthesis and in vitro anticancer studies of novel C-2 arylidene congeners of lantadenes., 64 [PMID:23644211] [10.1016/j.ejmech.2013.04.009] |
Source
Source(1):