ID: ALA3314610
Chembl Id: CHEMBL3314610
PubChem CID: 118707673
Max Phase: Preclinical
Molecular Formula: C32H59N5O9
Molecular Weight: 657.85
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](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
Standard InChI: InChI=1S/C32H59N5O9/c1-11-25(40)36-28(18(6)7)32(46)37-29(19(8)9)31(45)35-21(12-16(2)3)23(38)14-26(41)33-20(10)30(44)34-22(13-17(4)5)24(39)15-27(42)43/h16-24,28-29,38-39H,11-15H2,1-10H3,(H,33,41)(H,34,44)(H,35,45)(H,36,40)(H,37,46)(H,42,43)/t20-,21-,22-,23-,24-,28-,29-/m0/s1
Standard InChI Key: HUOUXPWOUNLCOX-IWIWXMQLSA-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: 657.85 | Molecular Weight (Monoisotopic): 657.4313 | AlogP: 0.83 | #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: 0.99 | CX LogD: -1.96 |
| Aromatic Rings: ┄ | Heavy Atoms: 46 | QED Weighted: 0.09 | Np Likeness Score: 0.23 |
| 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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