ID: ALA3314609
Chembl Id: CHEMBL3314609
PubChem CID: 118707672
Max Phase: Preclinical
Molecular Formula: C36H59N5O9
Molecular Weight: 705.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O
Standard InChI: InChI=1S/C36H59N5O9/c1-19(2)15-25(39-35(49)31(20(3)4)41-36(50)32(21(5)6)40-33(47)22(7)8)27(42)17-29(44)37-23(9)34(48)38-26(28(43)18-30(45)46)16-24-13-11-10-12-14-24/h10-14,19-23,25-28,31-32,42-43H,15-18H2,1-9H3,(H,37,44)(H,38,48)(H,39,49)(H,40,47)(H,41,50)(H,45,46)/t23-,25-,26-,27-,28-,31-,32-/m0/s1
Standard InChI Key: HUBWHHUWFHZSGI-DUHCJERPSA-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: 705.89 | Molecular Weight (Monoisotopic): 705.4313 | AlogP: 1.27 | #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: 1.93 | CX LogD: -1.07 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.09 | Np Likeness Score: 0.29 |
| 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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