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ID: ALA4788522
Max Phase: Preclinical
Molecular Formula: C32H27Cl2N7O2
Molecular Weight: 612.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1nc2cccc(C(=O)NCCc3ccc(Cl)cc3Cl)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C32H27Cl2N7O2/c1-2-43-32-36-28-9-5-8-26(31(42)35-17-16-22-14-15-23(33)18-27(22)34)29(28)41(32)19-20-10-12-21(13-11-20)24-6-3-4-7-25(24)30-37-39-40-38-30/h3-15,18H,2,16-17,19H2,1H3,(H,35,42)(H,37,38,39,40)
Standard InChI Key: MGOOLNJMMDSCTJ-UHFFFAOYSA-N
Associated Targets(Human)
NEDD8-activating enzyme E1 regulatory subunit 121 Activities
A549 127892 Activities
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NCI-H1299 3248 Activities
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BEAS-2B 690 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: 612.52 | Molecular Weight (Monoisotopic): 611.1603 | AlogP: 6.61 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.61 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.91 | CX LogP: 7.31 | CX LogD: 5.71 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: -1.45 |
References
| 1. Chen X,Yang X,Mao F,Wei J,Xu Y,Li B,Zhu J,Ni S,Jia L,Li J. (2021) Development of novel benzimidazole-derived neddylation inhibitors for suppressing tumor growth invitro and invivo., 210 [PMID:33129593] [10.1016/j.ejmech.2020.112964] |
Source
Source(1):