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ID: ALA3219139
Max Phase: Preclinical
Molecular Formula: C23H24N2O5
Molecular Weight: 408.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OC2O[C@@H](Cc3cn4ccccc4nc3=O)C(OCc3ccccc3)C2O1
Standard InChI: InChI=1S/C23H24N2O5/c1-23(2)29-20-19(27-14-15-8-4-3-5-9-15)17(28-22(20)30-23)12-16-13-25-11-7-6-10-18(25)24-21(16)26/h3-11,13,17,19-20,22H,12,14H2,1-2H3/t17-,19?,20?,22?/m0/s1
Standard InChI Key: UZKQGHSZMIRTFW-WBCAQBSWSA-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: 408.45 | Molecular Weight (Monoisotopic): 408.1685 | AlogP: 2.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -0.16 |
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):