| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4168447
Max Phase: Preclinical
Molecular Formula: C29H37NO5
Molecular Weight: 479.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
Standard InChI: InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22+,23+,24+,26+,27-,29-/m1/s1
Standard InChI Key: GBOGMAARMMDZGR-IYKJBVLXSA-N
Associated Targets(Human)
HUVEC 11049 Activities
Associated Targets(non-human)
3Y1 cell line 119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 479.62 | Molecular Weight (Monoisotopic): 479.2672 | AlogP: 3.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: 2.68 |
References
| 1. Kamauchi H, Shiraishi Y, Kojima A, Kawazoe N, Kinoshita K, Koyama K.. (2018) Isoindolinones, Phthalides, and a Naphthoquinone from the Fruiting Body of Daldinia concentrica., 81 (5): [PMID:29715021] [10.1021/acs.jnatprod.7b00976] |
| 2. Suo R, Takada K, Kohtsuka H, Ise Y, Okada S, Matsunaga S.. (2018) Miuramides A and B, Trisoxazole Macrolides from a Mycale sp. Marine Sponge That Induce a Protrusion Phenotype in Cultured Mammalian Cells., 81 (4): [PMID:29613787] [10.1021/acs.jnatprod.8b00101] |
Source
Source(1):