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ID: ALA4798426
Max Phase: Preclinical
Molecular Formula: C25H28N4O3
Molecular Weight: 432.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
Standard InChI: InChI=1S/C25H28N4O3/c1-16-13-18(17-7-5-6-8-19(17)26-16)23(31)28-11-9-25(10-12-28)14-20(30)22-21(32-25)15-29(27-22)24(2,3)4/h5-8,13,15H,9-12,14H2,1-4H3
Standard InChI Key: OKOVUVGLNCMZMG-UHFFFAOYSA-N
Associated Targets(Human)
Acetyl-CoA carboxylase 1 794 Activities
A549 127892 Activities
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HepG2 196354 Activities
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MDA-MB-231 73002 Activities
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HUVEC 11049 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 432.52 | Molecular Weight (Monoisotopic): 432.2161 | AlogP: 4.13 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.46 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.18 |
References
| 1. Huang T,Wu X,Yan S,Liu T,Yin X. (2021) Synthesis and in vitro evaluation of novel spiroketopyrazoles as acetyl-CoA carboxylase inhibitors and potential antitumor agents., 212 [PMID:33276990] [10.1016/j.ejmech.2020.113036] |
Source
Source(1):