ID: ALA1552295
Chembl Id: CHEMBL1552295
PubChem CID: 16296140
Max Phase: Preclinical
Molecular Formula: C20H22BrN3O4
Molecular Weight: 448.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1ccc2[nH]c(O)nc2c1
Standard InChI: InChI=1S/C20H22BrN3O4/c21-20-7-11-3-12(8-20)6-19(5-11,10-20)17(26)28-9-16(25)22-13-1-2-14-15(4-13)24-18(27)23-14/h1-2,4,11-12H,3,5-10H2,(H,22,25)(H2,23,24,27)
Standard InChI Key: ROYLJECRAOBSGF-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: 448.32 | Molecular Weight (Monoisotopic): 447.0794 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.43 | CX Basic pKa: 3.30 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.35 |
| 1. PubChem BioAssay data set, |
Source(1):
