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ID: ALA218646
Max Phase: Preclinical
Molecular Formula: C30H31F4N7O2
Molecular Weight: 597.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
Standard InChI: InChI=1S/C30H31F4N7O2/c1-35-29-37-14-12-24(39-29)21-7-5-13-36-28(21)43-20-9-10-23(31)22(18-20)27(42)38-25-17-19(30(32,33)34)8-11-26(25)41(4)16-6-15-40(2)3/h5,7-14,17-18H,6,15-16H2,1-4H3,(H,38,42)(H,35,37,39)
Standard InChI Key: CRIVQNIFBMFYFY-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
Tyrosine-protein kinase TIE-2 3348 Activities
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Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2) 14 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 597.62 | Molecular Weight (Monoisotopic): 597.2475 | AlogP: 6.17 | #Rotatable Bonds: 11 |
| Polar Surface Area: 95.51 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.66 | CX Basic pKa: 9.40 | CX LogP: 5.41 | CX LogD: 3.42 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.20 | Np Likeness Score: -1.72 |
References
| 1. Hodous BL, Geuns-Meyer SD, Hughes PE, Albrecht BK, Bellon S, Bready J, Caenepeel S, Cee VJ, Chaffee SC, Coxon A, Emery M, Fretland J, Gallant P, Gu Y, Hoffman D, Johnson RE, Kendall R, Kim JL, Long AM, Morrison M, Olivieri PR, Patel VF, Polverino A, Rose P, Tempest P, Wang L, Whittington DA, Zhao H.. (2007) Evolution of a highly selective and potent 2-(pyridin-2-yl)-1,3,5-triazine Tie-2 kinase inhibitor., 50 (4): [PMID:17253678] [10.1021/jm061107l] |
Source
Source(1):