ID: ALA1352208
Chembl Id: CHEMBL1352208
PubChem CID: 15993144
Max Phase: Preclinical
Molecular Formula: C26H24BrN5O
Molecular Weight: 502.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2cnc(N3CCN(c4ccccn4)CC3)c3ccccc23)c(Br)c1
Standard InChI: InChI=1S/C26H24BrN5O/c1-18-9-10-23(22(27)16-18)30-26(33)21-17-29-25(20-7-3-2-6-19(20)21)32-14-12-31(13-15-32)24-8-4-5-11-28-24/h2-11,16-17H,12-15H2,1H3,(H,30,33)
Standard InChI Key: QWBFAUCUEXJUCI-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: 502.42 | Molecular Weight (Monoisotopic): 501.1164 | AlogP: 5.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.45 | CX LogP: 5.94 | CX LogD: 5.89 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.92 |
| 1. PubChem BioAssay data set, |
Source(1):
