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ID: ALA206073
Max Phase: Preclinical
Molecular Formula: C18H12BrN5O5
Molecular Weight: 458.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)cc1
Standard InChI: InChI=1S/C18H12BrN5O5/c19-11-9-20-18(21-10-11)29-13-7-5-12(6-8-13)22-17(26)23-16(25)14-3-1-2-4-15(14)24(27)28/h1-10H,(H2,22,23,25,26)
Standard InChI Key: DBZDJFZSRGZROL-UHFFFAOYSA-N
Associated Targets(Human)
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: 458.23 | Molecular Weight (Monoisotopic): 457.0022 | AlogP: 3.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 136.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.28 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.85 |
References
| 1. Hallur G, Jimeno A, Dalrymple S, Zhu T, Jung MK, Hidalgo M, Isaacs JT, Sukumar S, Hamel E, Khan SR.. (2006) Benzoylphenylurea sulfur analogues with potent antitumor activity., 49 (7): [PMID:16570932] [10.1021/jm051261s] |
