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ID: ALA4207657
Max Phase: Preclinical
Molecular Formula: C30H25FN6O5
Molecular Weight: 568.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c1N=C2
Standard InChI: InChI=1S/C30H25FN6O5/c1-40-23-13-17-15-32-25-26(37-22(17)14-24(23)41-2)33-16-34-27(25)42-21-9-7-20(8-10-21)36-29(39)30(11-12-30)28(38)35-19-5-3-18(31)4-6-19/h3-10,13-16H,11-12H2,1-2H3,(H,35,38)(H,36,39)(H,33,34,37)
Standard InChI Key: XOGZPGBQSIUGJT-UHFFFAOYSA-N
Associated Targets(Human)
CAKI-1 44928 Activities
HepG2 196354 Activities
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PANC-1 6144 Activities
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PC-3 62116 Activities
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Hepatocyte growth factor receptor 10718 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: 568.57 | Molecular Weight (Monoisotopic): 568.1870 | AlogP: 5.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 136.06 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 3.01 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -0.60 |
References
| 1. Huang D, Huang L, Zhang Q, Li J.. (2017) Synthesis and biological evaluation of novel 6,11-dihydro-5H-benzo[e]pyrimido- [5,4-b][1,4]diazepine derivatives as potential c-Met inhibitors., 140 [PMID:28938137] [10.1016/j.ejmech.2017.08.060] |
Source
Source(1):