ID: ALA570439
Max Phase: Preclinical
Molecular Formula: C29H48N6O11
Molecular Weight: 656.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)C1(C)CO1)C(=O)O
Standard InChI: InChI=1S/C29H48N6O11/c1-7-15(4)23(31-16(5)37)27(43)35-20(12-36)26(42)32-17(8-9-22(30)39)24(40)33-18(10-14(2)3)25(41)34-19(28(44)45)11-21(38)29(6)13-46-29/h14-15,17-20,23,36H,7-13H2,1-6H3,(H2,30,39)(H,31,37)(H,32,42)(H,33,40)(H,34,41)(H,35,43)(H,44,45)/t15-,17-,18-,19-,20-,23-,29?/m0/s1
Standard InChI Key: PXGJENVBJZQBBS-PDRFSSDASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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: 656.73 | Molecular Weight (Monoisotopic): 656.3381 | AlogP: -2.39 | #Rotatable Bonds: 21 |
| Polar Surface Area: 275.72 | Molecular Species: ACID | HBA: 10 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.76 | CX Basic pKa: | CX LogP: -2.54 | CX LogD: -5.82 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.06 | Np Likeness Score: 0.35 |
| 1. Lee JT, Chen DY, Yang Z, Ramos AD, Hsieh JJ, Bogyo M.. (2009) Design, syntheses, and evaluation of Taspase1 inhibitors., 19 (17): [PMID:19631530] [10.1016/j.bmcl.2009.07.045] |
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