ID: ALA1093847
Max Phase: Preclinical
Molecular Formula: C27H39NO7
Molecular Weight: 489.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CCC(C)(O)CCCC2=CC(=O)N(CC(=O)O)C2)OC1=O
Standard InChI: InChI=1S/C27H39NO7/c1-18(8-5-9-19(2)14-22-25(32)20(3)26(33)35-22)10-6-12-27(4,34)13-7-11-21-15-23(29)28(16-21)17-24(30)31/h10,14-15,19,32,34H,5-9,11-13,16-17H2,1-4H3,(H,30,31)/b18-10+,22-14-/t19-,27?/m0/s1
Standard InChI Key: YIDCSRZOFJQWFI-BCHDVVBFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 489.61 | Molecular Weight (Monoisotopic): 489.2727 | AlogP: 4.57 | #Rotatable Bonds: 14 |
| Polar Surface Area: 124.37 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.63 | CX Basic pKa: | CX LogP: 3.43 | CX LogD: -0.40 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: 2.43 |
| 1. Balansa W, Islam R, Fontaine F, Piggott AM, Zhang H, Webb TI, Gilbert DF, Lynch JW, Capon RJ.. (2010) Ircinialactams: subunit-selective glycine receptor modulators from Australian sponges of the family Irciniidae., 18 (8): [PMID:20346682] [10.1016/j.bmc.2010.03.002] |
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