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ID: ALA5192054
Max Phase: Preclinical
Molecular Formula: C32H41NO5
Molecular Weight: 519.68
Associated Items:
Representations
Canonical SMILES: CC1=C[C@@]2(C)[C@@H]3C(=O)[C@@]4(C[C@@H]2O)C(=O)NC(Cc2ccc(cc2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)[C@H]4O
Standard InChI: InChI=1S/C32H41NO5/c1-15-10-16(2)24-26-22-23(31(24,5)12-15)17(3)13-30(4)21(34)14-32(28(36)25(22)30)27(35)20(33-29(32)37)11-18-6-8-19(38-26)9-7-18/h6-9,13,15-16,20-27,34-35H,10-12,14H2,1-5H3,(H,33,37)/t15-,16+,20?,21+,22+,23-,24+,25+,26+,27-,30-,31+,32+/m1/s1
Standard InChI Key: BOHBJSPVIFBBRI-XYXWALGWSA-N
Associated Targets(Human)
PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)
PTPRC Tchem Leukocyte common antigen (2317 Activities)
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PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
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PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
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PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)
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Associated Targets(non-human)
Escherichia coli (133304 Activities)
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Staphylococcus aureus (210822 Activities)
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Bacillus subtilis (32866 Activities)
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Bacillus amyloliquefaciens (102 Activities)
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Streptococcus agalactiae (1777 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 519.68 | Molecular Weight (Monoisotopic): 519.2985 | AlogP: 3.69 | #Rotatable Bonds: 0 |
| Polar Surface Area: 95.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.48 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: 2.15 |
References
| 1. Yao FH, Liang X, Lu XH, Cheng X, Luo LX, Qi SH.. (2022) Pyrrospirones K-Q, Decahydrofluorene-Class Alkaloids from the Marine-Derived Fungus Penicillium sp. SCSIO 41512., 85 (8.0): [PMID:35930265] [10.1021/acs.jnatprod.2c00473] |
Source
Source(1):