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ID: ALA4175271
Max Phase: Preclinical
Molecular Formula: C20H26O5
Molecular Weight: 346.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C[C@@]1(C)CCC2=C(C(=O)O[C@@H]3CC[C@@]4(C)COC(=O)[C@@H]4[C@]23C)[C@H]1O
Standard InChI: InChI=1S/C20H26O5/c1-5-18(2)8-6-11-13(15(18)21)16(22)25-12-7-9-19(3)10-24-17(23)14(19)20(11,12)4/h5,12,14-15,21H,1,6-10H2,2-4H3/t12-,14+,15-,18+,19+,20-/m1/s1
Standard InChI Key: JIFZPERIJOXNRO-RTGFELDYSA-N
Associated Targets(Human)
SW1990 722 Activities
PANC-1 6144 Activities
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HCT-116 91556 Activities
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MCF7 126967 Activities
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HeLa 62764 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 346.42 | Molecular Weight (Monoisotopic): 346.1780 | AlogP: 2.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.79 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: 2.93 |
References
| 1. Yu HB, Wang XL, Zhang YX, Xu WH, Zhang JP, Zhou XY, Lu XL, Liu XY, Jiao BH.. (2018) Libertellenones O-S and Eutypellenones A and B, Pimarane Diterpene Derivatives from the Arctic Fungus Eutypella sp. D-1., 81 (7): [PMID:29949353] [10.1021/acs.jnatprod.8b00039] |
Source
Source(1):