| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285322
Max Phase: Preclinical
Molecular Formula: C33H44N4O8S
Molecular Weight: 656.80
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)[C@@H](C)O
Standard InChI: InChI=1S/C33H44N4O8S/c1-22(2)20-28(36-33(42)45-21-25-12-7-5-8-13-25)32(41)37-18-11-16-29(37)31(40)34-23(3)30(39)35-27(24(4)38)17-19-46(43,44)26-14-9-6-10-15-26/h5-10,12-15,17,19,22-24,27-29,38H,11,16,18,20-21H2,1-4H3,(H,34,40)(H,35,39)(H,36,42)/b19-17+/t23-,24+,27-,28-,29-/m0/s1
Standard InChI Key: SIOWYUAXERKACT-AUXVYVIOSA-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: 656.80 | Molecular Weight (Monoisotopic): 656.2880 | AlogP: 2.68 | #Rotatable Bonds: 14 |
| Polar Surface Area: 171.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.97 | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.24 | Np Likeness Score: -0.35 |
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):