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ID: ALA4779539
Max Phase: Preclinical
Molecular Formula: C29H29N5O3
Molecular Weight: 495.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccn4)nc4ccccc34)CC1)O2
Standard InChI: InChI=1S/C29H29N5O3/c1-28(2,3)34-18-25-26(32-34)24(35)17-29(37-25)11-14-33(15-12-29)27(36)20-16-23(22-10-6-7-13-30-22)31-21-9-5-4-8-19(20)21/h4-10,13,16,18H,11-12,14-15,17H2,1-3H3
Standard InChI Key: DLHYZWIDCNHHOE-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: 495.58 | Molecular Weight (Monoisotopic): 495.2270 | AlogP: 4.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.21 | 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: 2.96 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.39 | 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):