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EPINUAPAPUIN B
ID: ALA516293
Max Phase: Preclinical
Molecular Formula: C19H32O4
Molecular Weight: 324.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCCC(C)(C)C1CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1
Standard InChI: InChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14-16H,1,6-12H2,2-5H3,(H,20,21)/t14-,15?,16+,19-/m1/s1
Standard InChI Key: ZZFAIQNFWFDKQO-QBKPQXPVSA-N
Associated Targets(Human)
HL-60 (67320 Activities)
MOLT-4 (49676 Activities)
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A549 (127892 Activities)
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KM12 (47707 Activities)
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786-0 (47912 Activities)
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BT-549 (31254 Activities)
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CCRF-CEM (65223 Activities)
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HL-60(TB) (4309 Activities)
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SR (39847 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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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-75 (44215 Activities)
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U-251 (51189 Activities)
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Malme-3M (44254 Activities)
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M14 (47487 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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SK-OV-3 (52876 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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DU-145 (51482 Activities)
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MCF7 (126967 Activities)
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MDA-MB-231 (73002 Activities)
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MDA-MB-435 (38290 Activities)
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MDA-N (28205 Activities)
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T47D (39041 Activities)
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PO3 (17 Activities)
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Associated Targets(non-human)
L1210 (27553 Activities)
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P388 (20296 Activities)
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Molecule Features
| Natural Product: Yes | 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 |
|---|
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: 324.46 | Molecular Weight (Monoisotopic): 324.2301 | AlogP: 4.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.32 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 1.87 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: 3.39 |
References
| 1. Sperry S, Valeriote FA, Corbett TH, Crews P.. (1998) Isolation and cytotoxic evaluation of marine sponge-derived norterpene peroxides., 61 (2): [PMID:9514009] [10.1021/np970467w] |
| 2. Dembitsky VM.. (2008) Bioactive peroxides as potential therapeutic agents., 43 (2): [PMID:17618015] [10.1016/j.ejmech.2007.04.019] |
Source
Source(1):