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ID: ALA4849030
Max Phase: Preclinical
Molecular Formula: C26H28O6
Molecular Weight: 436.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(O)cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)cc1CC=C(C)C
Standard InChI: InChI=1S/C26H28O6/c1-14(2)6-8-16-10-17(11-22(29)25(16)31-5)19-13-32-26-18(9-7-15(3)4)20(27)12-21(28)23(26)24(19)30/h6-7,10-13,27-29H,8-9H2,1-5H3
Standard InChI Key: SFLVTEPQKMRGNU-UHFFFAOYSA-N
Associated Targets(Human)
PANC-1 6144 Activities
MIA PaCa-2 5949 Activities
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PSN1 345 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Molecule Features
| Natural Product: No | 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 436.50 | Molecular Weight (Monoisotopic): 436.1886 | AlogP: 5.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.13 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.38 | CX Basic pKa: | CX LogP: 6.38 | CX LogD: 5.27 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: 1.82 |
References
| 1. Sun S, Dibwe DF, Kim MJ, Omar AM, Phan ND, Fujino H, Pongterdsak N, Chaithatwatthana K, Phrutivorapongkul A, Awale S.. (2021) A new anti-austerity agent, 4'-O-methylgrynullarin from Derris scandens induces PANC-1 human pancreatic cancer cell death under nutrition starvation via inhibition of Akt/mTOR pathway., 40 [PMID:33753259] [10.1016/j.bmcl.2021.127967] |
Source
Source(1):