ID: ALA3278650
Chembl Id: CHEMBL3278650
PubChem CID: 90680371
Max Phase: Preclinical
Molecular Formula: C8H13BrN2O4
Molecular Weight: 281.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)CBr)C(=O)O
Standard InChI: InChI=1S/C8H13BrN2O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m1/s1
Standard InChI Key: LSVCWUKTQRTKEW-RFZPGFLSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 281.11 | Molecular Weight (Monoisotopic): 280.0059 | AlogP: -0.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.18 | CX Basic pKa: ┄ | CX LogP: -0.57 | CX LogD: -4.02 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.59 | Np Likeness Score: -0.35 |
| 1. Goodacre J, Jeffries L, Nayler JH, Ponsford RJ, Stirling I.. (1977) Antibacterial halogenoacetyl derivatives of amino acids and simple peptides., 20 (11): [PMID:335067] [10.1021/jm00221a015] |
Source(1):
