| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4083190
Max Phase: Preclinical
Molecular Formula: C32H56N8O11
Molecular Weight: 728.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)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](C=O)CC(=O)O
Standard InChI: InChI=1S/C32H56N8O11/c1-6-18(4)27(40-29(48)21(35-19(5)43)9-7-8-12-33)32(51)39-24(16-42)31(50)37-22(10-11-25(34)44)28(47)38-23(13-17(2)3)30(49)36-20(15-41)14-26(45)46/h15,17-18,20-24,27,42H,6-14,16,33H2,1-5H3,(H2,34,44)(H,35,43)(H,36,49)(H,37,50)(H,38,47)(H,39,51)(H,40,48)(H,45,46)/t18-,20-,21-,22-,23-,24-,27-/m0/s1
Standard InChI Key: PMVYCWUCCRZGBE-OMSFKYJOSA-N
Associated Targets(Human)
TASP1 Tchem Threonine aspartase 1 (30 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 728.85 | Molecular Weight (Monoisotopic): 728.4069 | AlogP: -2.93 | #Rotatable Bonds: 26 |
| Polar Surface Area: 318.31 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.13 | CX Basic pKa: 10.19 | CX LogP: -6.26 | CX LogD: -6.26 |
| Aromatic Rings: 0 | Heavy Atoms: 51 | QED Weighted: 0.03 | Np Likeness Score: 0.52 |
References
| 1. (2013) TASPASE1 inhibitors and their uses, |
Source
Source(1):