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ID: ALA4777684
Max Phase: Preclinical
Molecular Formula: C29H36N6O3
Molecular Weight: 516.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)CC1
Standard InChI: InChI=1S/C29H36N6O3/c1-28(2,3)35-19-24-26(31-35)23(36)18-29(38-24)9-11-34(12-10-29)27(37)21-17-25(33-15-13-32(4)14-16-33)30-22-8-6-5-7-20(21)22/h5-8,17,19H,9-16,18H2,1-4H3
Standard InChI Key: SCARFQBDEFTXCL-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: 516.65 | Molecular Weight (Monoisotopic): 516.2849 | AlogP: 3.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.80 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.58 | CX LogP: 2.92 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.51 | Np Likeness Score: -1.31 |
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):