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ID: ALA4785950
Max Phase: Preclinical
Molecular Formula: C27H32N4O4
Molecular Weight: 476.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
Standard InChI: InChI=1S/C27H32N4O4/c1-17(2)34-23-14-19(18-8-6-7-9-20(18)28-23)25(33)30-12-10-27(11-13-30)15-21(32)24-22(35-27)16-31(29-24)26(3,4)5/h6-9,14,16-17H,10-13,15H2,1-5H3
Standard InChI Key: QPFULOVOQBJRIP-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: 476.58 | Molecular Weight (Monoisotopic): 476.2424 | AlogP: 4.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.71 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.55 | Np Likeness Score: -1.12 |
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):