ID: ALA1372738
Chembl Id: CHEMBL1372738
PubChem CID: 2965534
Max Phase: Preclinical
Molecular Formula: C24H23BrN4O2
Molecular Weight: 479.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)cc1
Standard InChI: InChI=1S/C24H23BrN4O2/c1-2-31-19-7-4-17(5-8-19)23-15-21(20-14-18(25)6-9-22(20)28-23)24(30)27-10-3-12-29-13-11-26-16-29/h4-9,11,13-16H,2-3,10,12H2,1H3,(H,27,30)
Standard InChI Key: MJRQQIMEMIMUAP-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: 479.38 | Molecular Weight (Monoisotopic): 478.1004 | AlogP: 5.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.79 | CX LogP: 4.17 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -1.71 |
| 1. PubChem BioAssay data set, |
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