ID: ALA31815
Chembl Id: CHEMBL31815
PubChem CID: 9995195
Max Phase: Preclinical
Molecular Formula: C18H16N4O
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1
Standard InChI: InChI=1S/C18H16N4O/c1-3-17(23)21-14-7-8-16-15(10-14)18(20-11-19-16)22-13-6-4-5-12(2)9-13/h3-11H,1H2,2H3,(H,21,23)(H,19,20,22)
Standard InChI Key: AWQLTDUXGVCRBV-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 304.35 | Molecular Weight (Monoisotopic): 304.1324 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.99 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.47 |
| 1. Smaill JB, Rewcastle GW, Loo JA, Greis KD, Chan OH, Reyner EL, Lipka E, Showalter HD, Vincent PW, Elliott WL, Denny WA.. (2000) Tyrosine kinase inhibitors. 17. Irreversible inhibitors of the epidermal growth factor receptor: 4-(phenylamino)quinazoline- and 4-(phenylamino)pyrido[3,2-d]pyrimidine-6-acrylamides bearing additional solubilizing functions., 43 (7): [PMID:10753475] [10.1021/jm990482t] |
| 2. Smaill JB, Palmer BD, Rewcastle GW, Denny WA, McNamara DJ, Dobrusin EM, Bridges AJ, Zhou H, Showalter HD, Winters RT, Leopold WR, Fry DW, Nelson JM, Slintak V, Elliot WL, Roberts BJ, Vincent PW, Patmore SJ.. (1999) Tyrosine kinase inhibitors. 15. 4-(Phenylamino)quinazoline and 4-(phenylamino)pyrido[d]pyrimidine acrylamides as irreversible inhibitors of the ATP binding site of the epidermal growth factor receptor., 42 (10): [PMID:10346932] [10.1021/jm9806603] |
| 3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
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