| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4548866
Max Phase: Preclinical
Molecular Formula: C27H38N10O9
Molecular Weight: 646.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](c2cn(CCN3CCN(c4ccc(N)cn4)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/C27H38N10O9/c28-11-16-19(39)22(42)26(44-16)46-23(24-20(40)21(41)25(45-24)37-4-3-18(38)31-27(37)43)15-13-36(33-32-15)10-7-34-5-8-35(9-6-34)17-2-1-14(29)12-30-17/h1-4,12-13,16,19-26,39-42H,5-11,28-29H2,(H,31,38,43)/t16-,19-,20+,21-,22-,23+,24+,25-,26+/m1/s1
Standard InChI Key: LSYOHHQRQICVTI-JHPXLVTKSA-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: 646.66 | Molecular Weight (Monoisotopic): 646.2823 | AlogP: -4.29 | #Rotatable Bonds: 10 |
| Polar Surface Area: 265.59 | Molecular Species: BASE | HBA: 18 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 8.75 | CX LogP: -3.59 | CX LogD: -4.97 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.11 | Np Likeness Score: -0.13 |
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):