| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3133717
Max Phase: Preclinical
Molecular Formula: C12H15BrN4O3
Molecular Weight: 343.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)N[C@H]1[C@@H]2NC(=O)c3ccc(Br)n3[C@@H]2C[C@H]1O
Standard InChI: InChI=1S/C12H15BrN4O3/c1-14-12(20)16-10-7(18)4-6-9(10)15-11(19)5-2-3-8(13)17(5)6/h2-3,6-7,9-10,18H,4H2,1H3,(H,15,19)(H2,14,16,20)/t6-,7-,9-,10-/m1/s1
Standard InChI Key: YGCSPFFVPZVRNM-KHUVANEUSA-N
Associated Targets(Human)
Raji 5516 Activities
DU-145 51482 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 343.18 | Molecular Weight (Monoisotopic): 342.0328 | AlogP: -0.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 95.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.95 | CX Basic pKa: | CX LogP: -1.08 | CX LogD: -1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: 0.89 |
References
| 1. Li Z, Shigeoka D, Caulfield TR, Kawachi T, Qiu Y, Kamon T, Arai M, Tun HW, Yoshimitsu T. (2013) An integrated approach to the discovery of potent agelastatin A analogues for brain tumors: chemical synthesis and biological, physicochemical and CNS pharmacokinetic analyses, 4 (7): [10.1039/C3MD00094J] |
Source
Source(1):