ID: ALA2236695
Chembl Id: CHEMBL2236695
Cas Number: 26908-39-4
PubChem CID: 21819386
Max Phase: Preclinical
Molecular Formula: C11H6BrN3O2
Molecular Weight: 292.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)c2cc3cc(Br)ccc3nc2[nH]1
Standard InChI: InChI=1S/C11H6BrN3O2/c12-6-1-2-8-5(3-6)4-7-9(13-8)14-11(17)15-10(7)16/h1-4H,(H2,13,14,15,16,17)
Standard InChI Key: USHXRLAXWGBADO-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 292.09 | Molecular Weight (Monoisotopic): 290.9643 | AlogP: 1.53 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 78.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.26 | CX Basic pKa: 1.10 | CX LogP: 2.92 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -0.89 |
| 1. Nadaraj V, Selvi ST, Mohan S, Thangadurai TD. (2012) Microwave-assisted synthesis and pharmacological studies of novel 5-deazaalloxazine derivatives, 21 (10): [10.1007/s00044-011-9811-1] |
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