ID: ALA4061436
Chembl Id: CHEMBL4061436
Cas Number: 1272354-28-5
PubChem CID: 51030830
Max Phase: Preclinical
Molecular Formula: C25H20N6O
Molecular Weight: 420.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
Standard InChI: InChI=1S/C25H20N6O/c1-32-25-28-14-18(15-29-25)23-30-21-12-7-11-20(17-8-3-2-4-9-17)22(21)24(31-23)27-16-19-10-5-6-13-26-19/h2-15H,16H2,1H3,(H,27,30,31)
Standard InChI Key: VBVACLJOGCQGTG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 420.48 | Molecular Weight (Monoisotopic): 420.1699 | AlogP: 4.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.33 | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.27 |
| 1. Gunaga P, Lloyd J, Mummadi S, Banerjee A, Dhondi NK, Hennan J, Subray V, Jayaram R, Rajugowda N, Umamaheshwar Reddy K, Kumaraguru D, Mandal U, Beldona D, Adisechen AK, Yadav N, Warrier J, Johnson JA, Sale H, Putlur SP, Saxena A, Chimalakonda A, Mandlekar S, Conder M, Xing D, Gupta AK, Gupta A, Rampulla R, Mathur A, Levesque P, Wexler RR, Finlay HJ.. (2017) Selective IKur Inhibitors for the Potential Treatment of Atrial Fibrillation: Optimization of the Phenyl Quinazoline Series Leading to Clinical Candidate 5-[5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide., 60 (9): [PMID:28418664] [10.1021/acs.jmedchem.6b01889] |
| 2. Finlay HJ, Johnson JA, Lloyd JL, Jiang J, Neels J, Gunaga P, Banerjee A, Dhondi N, Chimalakonda A, Mandlekar S, Conder ML, Sale H, Xing D, Levesque P, Wexler RR.. (2016) Discovery of 5-Phenyl-N-(pyridin-2-ylmethyl)-2-(pyrimidin-5-yl)quinazolin-4-amine as a Potent I Kur Inhibitor., 7 (9): [PMID:27660686] [10.1021/acsmedchemlett.6b00117] |
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