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ID: ALA3219138
Max Phase: Preclinical
Molecular Formula: C16H10BrF4N3O
Molecular Weight: 416.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(Br)cn2cc(Cc3ccc(F)cc3C(F)(F)F)c(=O)nc12
Standard InChI: InChI=1S/C16H10BrF4N3O/c17-10-4-13(22)14-23-15(25)9(6-24(14)7-10)3-8-1-2-11(18)5-12(8)16(19,20)21/h1-2,4-7H,3,22H2
Standard InChI Key: PNFBLIXYFARMMQ-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
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Properties
| Molecular Weight: 416.17 | Molecular Weight (Monoisotopic): 414.9943 | AlogP: 3.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.10 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.12 |
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):