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ID: ALA3133718
Max Phase: Preclinical
Molecular Formula: C12H13BrN4O3
Molecular Weight: 341.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)N[C@@H]2[C@H]3NC(=O)c4ccc(Br)n4[C@H]3C[C@@]21O
Standard InChI: InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m0/s1
Standard InChI Key: MPASKXAEPUAMBS-FNQQPIMXSA-N
Associated Targets(Human)
Raji 5516 Activities
DU-145 51482 Activities
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Molecule Features
| Natural Product: Yes | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 341.17 | Molecular Weight (Monoisotopic): 340.0171 | AlogP: 0.02 | #Rotatable Bonds: 0 |
| Polar Surface Area: 86.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: | CX LogP: -0.32 | CX LogD: -0.32 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: 1.97 |
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):