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ID: ALA4777434
Max Phase: Preclinical
Molecular Formula: C30H29ClN4O3
Molecular Weight: 529.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)CC1)O2
Standard InChI: InChI=1S/C30H29ClN4O3/c1-29(2,3)35-18-26-27(33-35)25(36)17-30(38-26)12-14-34(15-13-30)28(37)21-16-24(20-9-4-6-10-22(20)31)32-23-11-7-5-8-19(21)23/h4-11,16,18H,12-15,17H2,1-3H3
Standard InChI Key: KMMCVLSOZWRYOH-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: 529.04 | Molecular Weight (Monoisotopic): 528.1928 | AlogP: 6.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.31 | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.21 |
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):