ID: ALA3314608
Chembl Id: CHEMBL3314608
PubChem CID: 118707671
Max Phase: Preclinical
Molecular Formula: C35H57N5O9
Molecular Weight: 691.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=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/C35H57N5O9/c1-9-28(43)39-31(20(4)5)35(49)40-32(21(6)7)34(48)38-24(15-19(2)3)26(41)17-29(44)36-22(8)33(47)37-25(27(42)18-30(45)46)16-23-13-11-10-12-14-23/h10-14,19-22,24-27,31-32,41-42H,9,15-18H2,1-8H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)/t22-,24-,25-,26-,27-,31-,32-/m0/s1
Standard InChI Key: INJPRCNVIPVODC-HEBMBFTFSA-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: 691.87 | Molecular Weight (Monoisotopic): 691.4156 | AlogP: 1.03 | #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: 4.25 | CX Basic pKa: ┄ | CX LogP: 1.39 | CX LogD: -1.61 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.09 | Np Likeness Score: 0.24 |
| 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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