| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3314611
Max Phase: Preclinical
Molecular Formula: C33H61N5O9
Molecular Weight: 671.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O
Standard InChI: InChI=1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/t21-,22-,23-,24-,25-,28-,29-/m0/s1
Standard InChI Key: QNPQJKICJQEMBY-DAOOESDTSA-N
Associated Targets(non-human)
Cathepsin B 273 Activities
Molecule Features
| 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 |
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: 671.88 | Molecular Weight (Monoisotopic): 671.4469 | AlogP: 1.08 | #Rotatable Bonds: 21 |
| Polar Surface Area: 223.26 | Molecular Species: ACID | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.32 | CX Basic pKa: | CX LogP: 1.53 | CX LogD: -1.42 |
| Aromatic Rings: 0 | Heavy Atoms: 47 | QED Weighted: 0.09 | Np Likeness Score: 0.28 |
References
| 1. Sun Y, Takada K, Nogi Y, Okada S, Matsunaga S.. (2014) Lower homologues of ahpatinin, aspartic protease inhibitors, from a marine Streptomyces sp., 77 (7): [PMID:24960234] [10.1021/np500337m] |
Source
Source(1):