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ID: ALA4793476
Max Phase: Preclinical
Molecular Formula: C31H32N4O4
Molecular Weight: 524.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C31H32N4O4/c1-30(2,3)35-19-27-28(33-35)26(36)18-31(39-27)13-15-34(16-14-31)29(37)23-17-25(20-9-11-21(38-4)12-10-20)32-24-8-6-5-7-22(23)24/h5-12,17,19H,13-16,18H2,1-4H3
Standard InChI Key: SCZCTOHRNGPLHI-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: 524.62 | Molecular Weight (Monoisotopic): 524.2424 | AlogP: 5.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.26 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.35 | Np Likeness Score: -1.07 |
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):