Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA2088864
Max Phase: Preclinical
Molecular Formula: C12H10BrN3O2
Molecular Weight: 308.13
Molecule Type: Small molecule
Associated Items:
ID: ALA2088864
Max Phase: Preclinical
Molecular Formula: C12H10BrN3O2
Molecular Weight: 308.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NCC/C(=N\O)c2c1[nH]c1ccc(Br)cc21
Standard InChI: InChI=1S/C12H10BrN3O2/c13-6-1-2-8-7(5-6)10-9(16-18)3-4-14-12(17)11(10)15-8/h1-2,5,15,18H,3-4H2,(H,14,17)/b16-9+
Standard InChI Key: FXBNUFNNJJLNOG-CXUHLZMHSA-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 |
---|
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: 308.13 | Molecular Weight (Monoisotopic): 306.9956 | AlogP: 2.24 | #Rotatable Bonds: 0 |
Polar Surface Area: 77.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.79 | CX Basic pKa: | CX LogP: 1.34 | CX LogD: 1.32 |
Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: 0.32 |
1. White AW, Carpenter N, Lottin JR, McClelland RA, Nicholson RI.. (2012) Synthesis and evaluation of novel anti-proliferative pyrroloazepinone and indoloazepinone oximes derived from the marine natural product hymenialdisine., 56 [PMID:22995819] [10.1016/j.ejmech.2012.08.022] |
Source(1):