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ID: ALA5175490
Max Phase: Preclinical
Molecular Formula: C33H43NO5
Molecular Weight: 533.71
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1C2Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@@]1(C[C@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31)C(=O)N2
Standard InChI: InChI=1S/C33H43NO5/c1-16-11-17(2)25-27-23-24(32(25,5)13-16)18(3)14-31(4)22(35)15-33(28(36)26(23)31)29(38-6)21(34-30(33)37)12-19-7-9-20(39-27)10-8-19/h7-10,14,16-17,21-27,29,35H,11-13,15H2,1-6H3,(H,34,37)/t16-,17+,21?,22+,23+,24-,25+,26+,27+,29-,31-,32+,33-/m1/s1
Standard InChI Key: DMKNUYDNDOZDIP-DJDDDMAGSA-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: 533.71 | Molecular Weight (Monoisotopic): 533.3141 | AlogP: 4.34 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.52 | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.41 | Np Likeness Score: 2.19 |
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):