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ID: ALA4850960
Max Phase: Preclinical
Molecular Formula: C33H32Cl2N4O4
Molecular Weight: 619.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)c1cnc(N2CCC[C@H]2COc2ccc(Cl)cc2)nc1CCc1ccccc1
Standard InChI: InChI=1S/C33H32Cl2N4O4/c34-25-11-8-24(9-12-25)20-38(21-31(40)41)32(42)29-19-36-33(37-30(29)17-10-23-5-2-1-3-6-23)39-18-4-7-27(39)22-43-28-15-13-26(35)14-16-28/h1-3,5-6,8-9,11-16,19,27H,4,7,10,17-18,20-22H2,(H,40,41)/t27-/m0/s1
Standard InChI Key: GANNYMMAAKHCOD-MHZLTWQESA-N
Associated Targets(Human)
26S proteasome non-ATPase regulatory subunit 10 86 Activities
A549 127892 Activities
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MDA-MB-231 73002 Activities
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HepG2 196354 Activities
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Hep 3B2 2332 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: 619.55 | Molecular Weight (Monoisotopic): 618.1801 | AlogP: 6.34 | #Rotatable Bonds: 12 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.14 | CX Basic pKa: 3.78 | CX LogP: 6.27 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.20 | Np Likeness Score: -0.95 |
References
| 1. Kanabar D, Kabir A, Chavan T, Kong J, Yoganathan S, Muth A.. (2021) Identification of novel gankyrin binding scaffolds by high throughput virtual screening., 43 [PMID:33865970] [10.1016/j.bmcl.2021.128043] |
Source
Source(1):