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ID: ALA3218934
Max Phase: Preclinical
Molecular Formula: C20H11Cl4N3O2
Molecular Weight: 467.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1nc2ccc(Cl)cn2cc1Cc1ccc(Oc2nc(Cl)c(Cl)cc2Cl)cc1
Standard InChI: InChI=1S/C20H11Cl4N3O2/c21-13-3-6-17-25-19(28)12(9-27(17)10-13)7-11-1-4-14(5-2-11)29-20-16(23)8-15(22)18(24)26-20/h1-6,8-10H,7H2
Standard InChI Key: RZEOHAUMAINGMP-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
SK-N-SH 1499 Activities
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MCF7 126967 Activities
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HepG2 196354 Activities
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HeLa 62764 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: 467.14 | Molecular Weight (Monoisotopic): 464.9605 | AlogP: 6.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: -1.19 |
References
| 1. Rapolu S, Alla M, Ganji RJ, Saddanapu V, Kishor C, Bommena VR, Addlagatta A. (2013) Synthesis, cytotoxicity and hDHFR inhibition studies of 2H-pyrido[1,2-a]pyrimidin-2-ones, 4 (5): [10.1039/C3MD00013C] |
Source
Source(1):