ID: ALA3780632
Chembl Id: CHEMBL3780632
PubChem CID: 57332841
Max Phase: Preclinical
Molecular Formula: C23H21N5O
Molecular Weight: 383.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
Standard InChI: InChI=1S/C23H21N5O/c1-2-4-17(5-3-1)20-16-25-21-14-24-15-22(23(21)27-20)26-18-6-8-19(9-7-18)28-10-12-29-13-11-28/h1-9,14-16,26H,10-13H2
Standard InChI Key: UMKXZBLGOSKWKR-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: 383.46 | Molecular Weight (Monoisotopic): 383.1746 | AlogP: 4.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.85 | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.46 |
| 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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