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PTEROCELLIN A
ID: ALA403751
Max Phase: Preclinical
Molecular Formula: C16H16N2O3
Molecular Weight: 284.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cn2c(cc1=O)C(=O)c1ccnc(CC(C)C)c1-2
Standard InChI: InChI=1S/C16H16N2O3/c1-9(2)6-11-15-10(4-5-17-11)16(20)12-7-13(19)14(21-3)8-18(12)15/h4-5,7-9H,6H2,1-3H3
Standard InChI Key: BTUUUXQHYCECEX-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 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-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-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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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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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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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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NCI/ADR-RES 33767 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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BT-549 31254 Activities
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T47D 39041 Activities
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Associated Targets(non-human)
P388 20296 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Candida albicans 78123 Activities
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Amorphotheca resinae 75 Activities
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Bacillus subtilis 32866 Activities
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Trichophyton mentagrophytes 4846 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: 284.31 | Molecular Weight (Monoisotopic): 284.1161 | AlogP: 1.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.52 | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: 0.62 |
References
| 1. Prinsep MR.. (2008) Further pterocellins from the New Zealand marine bryozoan Pterocella vesiculosa., 71 (1): [PMID:18052329] [10.1021/np070255r] |
| 2. Yao B, Prinsep MR, Nicholson BK, Gordon DP.. (2003) The pterocellins, novel bioactive alkaloids from the marine bryozoan Pterocella vesiculosa., 66 (8): [PMID:12932127] [10.1021/np030104y] |
Source
Source(1):