Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3704898
Max Phase: Preclinical
Molecular Formula: C22H28N2O7
Molecular Weight: 432.47
Molecule Type: Small molecule
Associated Items:
ID: ALA3704898
Max Phase: Preclinical
Molecular Formula: C22H28N2O7
Molecular Weight: 432.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC1C(=O)N(C(CO)C(=O)N2CCC[C@H]2C(=O)O)C(=O)C1c1ccc(O)cc1
Standard InChI: InChI=1S/C22H28N2O7/c1-12(2)10-15-18(13-5-7-14(26)8-6-13)21(29)24(19(15)27)17(11-25)20(28)23-9-3-4-16(23)22(30)31/h5-8,12,15-18,25-26H,3-4,9-11H2,1-2H3,(H,30,31)/t15?,16-,17?,18?/m0/s1
Standard InChI Key: HYKYFFBBNAARQD-SGJHSXLPSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 432.47 | Molecular Weight (Monoisotopic): 432.1897 | AlogP: 0.94 | #Rotatable Bonds: 7 |
Polar Surface Area: 135.45 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 3.45 | CX Basic pKa: | CX LogP: 1.06 | CX LogD: -2.33 |
Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: 0.37 |
1. (2015) Compounds from Antrodia cinnamomea and use thereof, |
Source(1):