| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269064
Max Phase: Preclinical
Molecular Formula: C27H39ClN4O7
Molecular Weight: 567.08
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(=O)CCl)[C@@H](C)O
Standard InChI: InChI=1S/C27H39ClN4O7/c1-16(2)13-20(30-27(38)39-15-19-9-6-5-7-10-19)26(37)32-12-8-11-21(32)25(36)29-17(3)24(35)31-23(18(4)33)22(34)14-28/h5-7,9-10,16-18,20-21,23,33H,8,11-15H2,1-4H3,(H,29,36)(H,30,38)(H,31,35)/t17-,18+,20-,21-,23-/m0/s1
Standard InChI Key: JCZQUKHTRBNGJU-ASIFKIKJSA-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: 567.08 | Molecular Weight (Monoisotopic): 566.2507 | AlogP: 1.50 | #Rotatable Bonds: 13 |
| Polar Surface Area: 154.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.85 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -0.23 |
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):