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ID: ALA4521548
Max Phase: Preclinical
Molecular Formula: C23H40O6S
Molecular Weight: 444.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC[C@@H](CCCCCCCCCCCc1cc(O)cc(O)c1)OS(=O)(=O)O
Standard InChI: InChI=1S/C23H40O6S/c1-2-3-11-15-23(29-30(26,27)28)16-13-10-8-6-4-5-7-9-12-14-20-17-21(24)19-22(25)18-20/h17-19,23-25H,2-16H2,1H3,(H,26,27,28)/t23-/m0/s1
Standard InChI Key: QULBNEORQUDTJJ-QHCPKHFHSA-N
Associated Targets(Human)
HL-60 67320 Activities
K562 73714 Activities
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Bel-7402 4577 Activities
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HCT-116 91556 Activities
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A549 127892 Activities
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HeLa 62764 Activities
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L02 4864 Activities
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MGC-803 6426 Activities
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SH-SY5Y 11521 Activities
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PC-3 62116 Activities
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MDA-MB-231 73002 Activities
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Associated Targets(non-human)
Penicillium crustosum 31 Activities
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Mycolicibacterium phlei 631 Activities
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Bacillus subtilis 32866 Activities
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Vibrio parahaemolyticus 473 Activities
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Molecule Features
| Natural Product: Yes | 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
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Properties
| Molecular Weight: 444.63 | Molecular Weight (Monoisotopic): 444.2546 | AlogP: 6.31 | #Rotatable Bonds: 18 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.10 | CX Basic pKa: | CX LogP: 7.66 | CX LogD: 5.28 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.18 | Np Likeness Score: 0.90 |
References
| 1. Yu G, Sun Z, Peng J, Zhu M, Che Q, Zhang G, Zhu T, Gu Q, Li D.. (2019) Secondary Metabolites Produced by Combined Culture of Penicillium crustosum and a Xylaria sp., 82 (7): [PMID:31265288] [10.1021/acs.jnatprod.9b00345] |
Source
Source(1):