| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4101191
Max Phase: Preclinical
Molecular Formula: C27H45ClN6O10
Molecular Weight: 649.14
Molecule Type: Small molecule
Associated Items:
Representations
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)O)C(=O)CCl
Standard InChI: InChI=1S/C27H45ClN6O10/c1-6-14(4)23(30-15(5)36)27(44)34-19(12-35)26(43)31-16(7-8-21(29)38)24(41)33-18(9-13(2)3)25(42)32-17(10-22(39)40)20(37)11-28/h13-14,16-19,23,35H,6-12H2,1-5H3,(H2,29,38)(H,30,36)(H,31,43)(H,32,42)(H,33,41)(H,34,44)(H,39,40)/t14-,16-,17-,18-,19-,23-/m0/s1
Standard InChI Key: AQMZLTSZUZULMG-MOZAHYIHSA-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: 649.14 | Molecular Weight (Monoisotopic): 648.2886 | AlogP: -1.94 | #Rotatable Bonds: 21 |
| Polar Surface Area: 263.19 | Molecular Species: ACID | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.26 | CX Basic pKa: | CX LogP: -2.30 | CX LogD: -5.30 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.06 | Np Likeness Score: 0.29 |
References
| 1. (2013) TASPASE1 inhibitors and their uses, |
Source
Source(1):