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ID: ALA3218930
Max Phase: Preclinical
Molecular Formula: C15H10Br2N2O
Molecular Weight: 394.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1nc2ccc(Br)cn2cc1Cc1ccc(Br)cc1
Standard InChI: InChI=1S/C15H10Br2N2O/c16-12-3-1-10(2-4-12)7-11-8-19-9-13(17)5-6-14(19)18-15(11)20/h1-6,8-9H,7H2
Standard InChI Key: XMYMINTTWQRLJN-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: 394.07 | Molecular Weight (Monoisotopic): 391.9160 | AlogP: 3.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -1.22 |
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):