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ID: ALA4780091
Max Phase: Preclinical
Molecular Formula: C28H34N6O3
Molecular Weight: 502.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(N4CCNCC4)nc4ccccc34)CC1)O2
Standard InChI: InChI=1S/C28H34N6O3/c1-27(2,3)34-18-23-25(31-34)22(35)17-28(37-23)8-12-33(13-9-28)26(36)20-16-24(32-14-10-29-11-15-32)30-21-7-5-4-6-19(20)21/h4-7,16,18,29H,8-15,17H2,1-3H3
Standard InChI Key: RXBBKCPPJFHIBS-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: 502.62 | Molecular Weight (Monoisotopic): 502.2692 | AlogP: 3.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.59 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 2.54 | CX LogD: 1.15 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.58 | Np Likeness Score: -1.22 |
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):