| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280473
Max Phase: Preclinical
Molecular Formula: C24H42N8O8
Molecular Weight: 570.65
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O
Standard InChI: InChI=1S/C24H42N8O8/c1-12(2)10-14(25)22(38)32-9-5-7-17(32)21(37)30-15(6-4-8-28-24(26)27)19(35)31-16(11-18(33)34)20(36)29-13(3)23(39)40/h12-17H,4-11,25H2,1-3H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)(H,39,40)(H4,26,27,28)/t13-,14-,15-,16-,17-/m0/s1
Standard InChI Key: KRZQRSMAZCEBJR-WOYTXXSLSA-N
Associated Targets(non-human)
Sortase A 641 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 570.65 | Molecular Weight (Monoisotopic): 570.3126 | AlogP: -2.35 | #Rotatable Bonds: 16 |
| Polar Surface Area: 270.13 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.38 | CX Basic pKa: 11.69 | CX LogP: -6.66 | CX LogD: -6.72 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.05 | Np Likeness Score: 0.10 |
References
| 1. Sapra R, Rajora AK, Kumar P, Maurya GP, Pant N, Haridas V.. (2021) Chemical Biology of Sortase A Inhibition: A Gateway to Anti-infective Therapeutic Agents., 64 (18.0): [PMID:34516107] [10.1021/acs.jmedchem.1c00386] |
Source
Source(1):