ID: ALA3358036
Chembl Id: CHEMBL3358036
PubChem CID: 101889829
Max Phase: Preclinical
Molecular Formula: C27H32O5
Molecular Weight: 436.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)OC(=O)/C=C/c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C27H32O5/c1-4-6-7-8-9-10-11-15-24(16-13-12-14-23(28)5-2)32-27(30)20-18-22-17-19-25(29)26(21-22)31-3/h5,11,15,17-21,23-24,28-29H,2,4,6-10H2,1,3H3/b15-11-,20-18+/t23-,24+/m1/s1
Standard InChI Key: OECWBZDIEAHTKW-LGDYLFJGSA-N
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| Natural Product: No | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 436.55 | Molecular Weight (Monoisotopic): 436.2250 | AlogP: 4.80 | #Rotatable Bonds: 12 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: | CX LogP: 6.95 | CX LogD: 6.95 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.16 | Np Likeness Score: 1.88 |
| 1. Liu X, Kunert O, Blunder M, Fakhrudin N, Noha SM, Malainer C, Schinkovitz A, Heiss EH, Atanasov AG, Kollroser M, Schuster D, Dirsch VM, Bauer R.. (2014) Polyyne hybrid compounds from Notopterygium incisum with peroxisome proliferator-activated receptor gamma agonistic effects., 77 (11): [PMID:25333853] [10.1021/np500605v] |
| 2. Rycek L, Ticli V, Pyszkowski J, Latkolik S, Liu X, Atanasov AG, Steinacher T, Bauer R, Schuster D, Dirsch VM, Schnürch M, Ernst M, Mihovilovic MD.. (2018) Stereoselective Synthesis of the Isomers of Notoincisol A: Assigment of the Absolute Configuration of this Natural Product and Biological Evaluation., 81 (11): [PMID:30362739] [10.1021/acs.jnatprod.8b00439] |
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