ID: ALA372050
Chembl Id: CHEMBL372050
PubChem CID: 5417183
Max Phase: Preclinical
Molecular Formula: C16H17NO6
Molecular Weight: 319.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O)C(=O)O
Standard InChI: InChI=1S/C16H17NO6/c1-3-12(15(20)21)17-14(19)7-11-8(2)10-5-4-9(18)6-13(10)23-16(11)22/h4-6,12,18H,3,7H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1
Standard InChI Key: FPHRLNBKMDDMRT-LBPRGKRZSA-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: 319.31 | Molecular Weight (Monoisotopic): 319.1056 | AlogP: 1.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.84 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.37 | CX Basic pKa: ┄ | CX LogP: 1.29 | CX LogD: -2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.06 |
| 1. Cherkasov A, Shi Z, Fallahi M, Hammond GL.. (2005) Successful in silico discovery of novel nonsteroidal ligands for human sex hormone binding globulin., 48 (9): [PMID:15857126] [10.1021/jm049087f] |
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