ID: ALA3781696
Chembl Id: CHEMBL3781696
PubChem CID: 57332969
Max Phase: Preclinical
Molecular Formula: C24H23N5O2
Molecular Weight: 413.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
Standard InChI: InChI=1S/C24H23N5O2/c1-30-20-8-2-17(3-9-20)21-16-26-22-14-25-15-23(24(22)28-21)27-18-4-6-19(7-5-18)29-10-12-31-13-11-29/h2-9,14-16,27H,10-13H2,1H3
Standard InChI Key: IKUXHAZDRPCANL-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: 413.48 | Molecular Weight (Monoisotopic): 413.1852 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.87 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.35 |
| 1. Antoine M, Schuster T, Seipelt I, Aicher B, Teifel M, Gunther E, Gerlach M, Marchand P. (2016) Efficient synthesis of novel disubstituted pyrido[3,4-b]pyrazines for the design of protein kinase inhibitors, 7 (2): [10.1039/C5MD00424A] |
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