| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4453959
Max Phase: Preclinical
Molecular Formula: C30H34N6O9
Molecular Weight: 622.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](c2cn(CCc3ccc(-c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C30H34N6O9/c31-14-20-22(38)25(41)29(43-20)45-26(27-23(39)24(40)28(44-27)36-13-11-21(37)32-30(36)42)19-15-35(34-33-19)12-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,11,13,15,20,22-29,38-41H,10,12,14,31H2,(H,32,37,42)/t20-,22-,23+,24-,25-,26+,27+,28-,29+/m1/s1
Standard InChI Key: URGTZCIMYSWEAG-ZDWFQVHZSA-N
Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 67 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 622.64 | Molecular Weight (Monoisotopic): 622.2387 | AlogP: -1.18 | #Rotatable Bonds: 10 |
| Polar Surface Area: 220.20 | Molecular Species: BASE | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 8.75 | CX LogP: -0.23 | CX LogD: -1.34 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.12 | Np Likeness Score: 0.43 |
References
| 1. Patel B, Ryan P, Makwana V, Zunk M, Rudrawar S, Grant G.. (2019) Caprazamycins: Promising lead structures acting on a novel antibacterial target MraY., 171 [PMID:30933853] [10.1016/j.ejmech.2019.01.071] |
Source
Source(1):