ID: ALA526126
Max Phase: Preclinical
Molecular Formula: C13H14N2O3
Molecular Weight: 246.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccc(O)cc21
Standard InChI: InChI=1S/C13H14N2O3/c1-6-12-9(5-11(14-6)13(17)18)8-4-7(16)2-3-10(8)15-12/h2-4,6,11,14-16H,5H2,1H3,(H,17,18)/t6-,11-/m1/s1
Standard InChI Key: WYQWRMWMBQUYSD-KSBSHMNSSA-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: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 246.27 | Molecular Weight (Monoisotopic): 246.1004 | AlogP: 1.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.35 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.69 | CX Basic pKa: 9.02 | CX LogP: -1.08 | CX LogD: -1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: 1.19 |
| 1. Youssef DT.. (2005) Hyrtioerectines A-C, cytotoxic alkaloids from the red sea sponge hyrtioserectus., 68 (9): [PMID:16180827] [10.1021/np050142c] |
| 2. Yamanokuchi R, Imada K, Miyazaki M, Kato H, Watanabe T, Fujimuro M, Saeki Y, Yoshinaga S, Terasawa H, Iwasaki N, Rotinsulu H, Losung F, Mangindaan RE, Namikoshi M, de Voogd NJ, Yokosawa H, Tsukamoto S.. (2012) Hyrtioreticulins A-E, indole alkaloids inhibiting the ubiquitin-activating enzyme, from the marine sponge Hyrtios reticulatus., 20 (14): [PMID:22695182] [10.1016/j.bmc.2012.05.044] |
| 3. Khan S, Al-Fadhli AA, Tilvi S.. (2021) Discovery of cytotoxic natural products from Red Sea sponges: Structure and synthesis., 220 [PMID:33940466] [10.1016/j.ejmech.2021.113491] |
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