| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3527508
Max Phase: Preclinical
Molecular Formula: C21H25N5O8S
Molecular Weight: 507.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nccc(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c2cc1C(N)=O
Standard InChI: InChI=1S/C21H25N5O8S/c1-34-15-7-13-10(6-11(15)19(23)30)16(4-5-24-13)35-9-14(20(31)25-8-18(28)29)26-17(27)3-2-12(22)21(32)33/h4-7,12,14H,2-3,8-9,22H2,1H3,(H2,23,30)(H,25,31)(H,26,27)(H,28,29)(H,32,33)/t12-,14-/m0/s1
Standard InChI Key: ISCLPTLEFCRHEZ-JSGCOSHPSA-N
Associated Targets(non-human)
Cynomolgus monkey 4946 Activities
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: 507.53 | Molecular Weight (Monoisotopic): 507.1424 | AlogP: -0.69 | #Rotatable Bonds: 13 |
| Polar Surface Area: 224.03 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.73 | CX Basic pKa: 9.31 | CX LogP: -5.37 | CX LogD: -7.53 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: -0.13 |
References
| 1. Inoue K, Asai N, Mizuo H, Fukuda K, Kusano K, Yoshimura T.. (2012) Unique metabolic pathway of [(14)C]lenvatinib after oral administration to male cynomolgus monkey., 40 (4): [PMID:22207053] [10.1124/dmd.111.043281] |
Source
Source(1):