ID: ALA3314607
Chembl Id: CHEMBL3314607
PubChem CID: 118707670
Max Phase: Preclinical
Molecular Formula: C34H55N5O9
Molecular Weight: 677.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O)C(C)C)C(C)C
Standard InChI: InChI=1S/C34H55N5O9/c1-18(2)14-24(38-33(47)31(20(5)6)39-34(48)30(19(3)4)36-22(8)40)26(41)16-28(43)35-21(7)32(46)37-25(27(42)17-29(44)45)15-23-12-10-9-11-13-23/h9-13,18-21,24-27,30-31,41-42H,14-17H2,1-8H3,(H,35,43)(H,36,40)(H,37,46)(H,38,47)(H,39,48)(H,44,45)/t21-,24-,25-,26-,27-,30-,31-/m0/s1
Standard InChI Key: MANPMNTVYKVAEV-DZBYZWQYSA-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: 677.84 | Molecular Weight (Monoisotopic): 677.4000 | AlogP: 0.64 | #Rotatable Bonds: 20 |
| 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: 4.25 | CX Basic pKa: ┄ | CX LogP: 0.69 | CX LogD: -2.31 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.10 | Np Likeness Score: 0.32 |
| 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] |
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