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ID: ALA3219136
Max Phase: Preclinical
Molecular Formula: C15H12BrN3O
Molecular Weight: 330.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(Br)cn2cc(Cc3ccccc3)c(=O)nc12
Standard InChI: InChI=1S/C15H12BrN3O/c16-12-7-13(17)14-18-15(20)11(8-19(14)9-12)6-10-4-2-1-3-5-10/h1-5,7-9H,6,17H2
Standard InChI Key: JPRMOZKIOREEDW-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: 330.19 | Molecular Weight (Monoisotopic): 329.0164 | AlogP: 2.63 | #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: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.70 |
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):