ID: ALA585151
Max Phase: Preclinical
Molecular Formula: C23H17N3O4
Molecular Weight: 399.41
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Lycogarubicacid Methyl Ester
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(=O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C23H17N3O4/c1-30-23(29)21-19(15-11-25-17-9-5-3-7-13(15)17)18(20(26-21)22(27)28)14-10-24-16-8-4-2-6-12(14)16/h2-11,24-26H,1H3,(H,27,28)
Standard InChI Key: CUKHLCPFGKVMHR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 399.41 | Molecular Weight (Monoisotopic): 399.1219 | AlogP: 4.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.97 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.51 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 0.70 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: 0.27 |
| 1. Arai MA, Masada A, Ohtsuka T, Kageyama R, Ishibashi M.. (2009) The first Hes1 dimer inhibitors from natural products., 19 (19): [PMID:19716294] [10.1016/j.bmcl.2009.07.146] |
Source(1):
