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ID: ALA4647313
Max Phase: Preclinical
Molecular Formula: C27H29NO4
Molecular Weight: 431.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1/C=C\C=C\C=C/C=C/C=C/C(=O)C2=C(O)C(=O)C[C@@]2(C)/C=C/C=C\C=C/C(=O)NC1
Standard InChI: InChI=1S/C27H29NO4/c1-21-15-11-7-5-3-4-6-8-12-16-22(29)25-26(32)23(30)19-27(25,2)18-14-10-9-13-17-24(31)28-20-21/h3-18,21,32H,19-20H2,1-2H3,(H,28,31)/b4-3-,7-5+,8-6+,10-9-,15-11-,16-12+,17-13-,18-14+/t21-,27-/m1/s1
Standard InChI Key: OEUMTMCKMRMTAV-WHBFEBMOSA-N
Associated Targets(Human)
K562 73714 Activities
MDA-MB-231 73002 Activities
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SK-HEP1 1155 Activities
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SNU-638 372 Activities
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HCT-116 91556 Activities
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A549 127892 Activities
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SW480 6023 Activities
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Associated Targets(non-human)
Trichophyton mentagrophytes 4846 Activities
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Trichophyton rubrum 3646 Activities
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Aspergillus fumigatus 16427 Activities
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Candida albicans 78123 Activities
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Bacillus thuringiensis 718 Activities
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Escherichia coli 133304 Activities
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Salmonella enterica 1497 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus hauseri 146 Activities
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Enterococcus faecium 13803 Activities
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Enterococcus faecalis 29875 Activities
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Staphylococcus aureus 210822 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: 431.53 | Molecular Weight (Monoisotopic): 431.2097 | AlogP: 4.56 | #Rotatable Bonds: 0 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.68 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: 1.48 |
References
| 1. Shin YH, Kang S, Byun WS, Jeon CW, Chung B, Beom JY, Hong S, Lee J, Shin J, Kwak YS, Lee SK, Oh KB, Yoon YJ, Oh DC.. (2020) Absolute Configuration and Antibiotic Activity of Piceamycin., 83 (2): [PMID:32073848] [10.1021/acs.jnatprod.9b00678] |
| 2. Kyaw KZ, Byun WS, Shin YH, Huynh TH, Lee JY, Bae ES, Park HJ, Oh DC, Lee SK.. (2022) Antitumor Activity of Piceamycin by Upregulation of N-Myc Downstream-Regulated Gene 1 in Human Colorectal Cancer Cells., 85 (12.0): [PMID:36458922] [10.1021/acs.jnatprod.2c00832] |
Source
Source(1):