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ID: ALA5267395
Max Phase: Preclinical
Molecular Formula: C26H38O4
Molecular Weight: 414.59
Associated Items:
Representations
Canonical SMILES: CO[C@@H](/C=C(\C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C)[C@@H](C)O
Standard InChI: InChI=1S/C26H38O4/c1-15(11-25(30-4)16(2)27)22-7-8-23-21-14-24(29)18-12-17(5-6-19(28)13-18)20(21)9-10-26(22,23)3/h5,11,14,16,18-20,22-23,25,27-28H,6-10,12-13H2,1-4H3/b15-11+/t16-,18+,19+,20-,22-,23+,25+,26-/m1/s1
Standard InChI Key: KJZPRGNCDGAUNA-WMINHPEJSA-N
Associated Targets(Human)
A-431 (6446 Activities)
A549 (127892 Activities)
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MDA-MB-231 (73002 Activities)
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MCF7 (126967 Activities)
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PANC-1 (6144 Activities)
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HepG2 (196354 Activities)
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HCT-116 (91556 Activities)
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NCI-H460 (60772 Activities)
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NCI-H1299 (3248 Activities)
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BGC-823 (3035 Activities)
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A-375 (9258 Activities)
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U2OS (164939 Activities)
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HL-60 (67320 Activities)
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K562 (73714 Activities)
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KYSE-450 (283 Activities)
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PC-3 (62116 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 |
|---|
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: 414.59 | Molecular Weight (Monoisotopic): 414.2770 | AlogP: 4.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: 3.15 |
References
| 1. He ZH, Xie CL, Wu T, Yue YT, Wang CF, Xu L, Xie MM, Zhang Y, Hao YJ, Xu R, Yang XW.. (2023) Tetracyclic Steroids Bearing a Bicyclo[4.4.1] Ring System as Potent Antiosteoporosis Agents from the Deep-Sea-Derived Fungus Rhizopus sp. W23., 86 (1.0): [PMID:36547402] [10.1021/acs.jnatprod.2c00866] |
Source
Source(1):