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ID: ALA76599
Max Phase: Preclinical
Molecular Formula: C18H20N6O
Molecular Weight: 336.40
Molecule Type: Small molecule
Associated Items:
ID: ALA76599
Max Phase: Preclinical
Molecular Formula: C18H20N6O
Molecular Weight: 336.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1ccccc1
Standard InChI: InChI=1S/C18H20N6O/c1-18(2,3)24-17(25)23-15-13(11-7-5-4-6-8-11)9-12-10-20-16(19)22-14(12)21-15/h4-10H,1-3H3,(H4,19,20,21,22,23,24,25)
Standard InChI Key: YJOFXQWQYIOWNT-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: 336.40 | Molecular Weight (Monoisotopic): 336.1699 | AlogP: 3.19 | #Rotatable Bonds: 2 |
Polar Surface Area: 105.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.52 | CX Basic pKa: 4.44 | CX LogP: 2.81 | CX LogD: 2.81 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -0.80 |
1. Hamby JM, Connolly CJ, Schroeder MC, Winters RT, Showalter HD, Panek RL, Major TC, Olsewski B, Ryan MJ, Dahring T, Lu GH, Keiser J, Amar A, Shen C, Kraker AJ, Slintak V, Nelson JM, Fry DW, Bradford L, Hallak H, Doherty AM.. (1997) Structure-activity relationships for a novel series of pyrido[2,3-d]pyrimidine tyrosine kinase inhibitors., 40 (15): [PMID:9240345] [10.1021/jm970367n] |
2. Connolly CJ, Hamby JM, Schroeder MC, Barvian M, Lu GH, Panek RL, Amar A, Shen C, Kraker AJ, Fry DW, Klohs WD, Doherty AM. (1997) Discovery and structure-activity studies of a novel series of pyrido[2,3-d]pyrimidine tyrosine kinase inhibitors, 7 (18): [10.1016/S0960-894X(97)00445-9] |
3. Thompson AM, Connolly CJ, Hamby JM, Boushelle S, Hartl BG, Amar AM, Kraker AJ, Driscoll DL, Steinkampf RW, Patmore SJ, Vincent PW, Roberts BJ, Elliott WL, Klohs W, Leopold WR, Showalter HD, Denny WA.. (2000) 3-(3,5-Dimethoxyphenyl)-1,6-naphthyridine-2,7-diamines and related 2-urea derivatives are potent and selective inhibitors of the FGF receptor-1 tyrosine kinase., 43 (22): [PMID:11063616] [10.1021/jm000161d] |
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