| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4561657
Max Phase: Preclinical
Molecular Formula: C28H33N7O
Molecular Weight: 483.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(N2CCN(C(=O)c3cc(-c4ccccc4)nc4c3cnn4C(C)C)CC2)nc(C(C)C)n1
Standard InChI: InChI=1S/C28H33N7O/c1-18(2)26-30-20(5)15-25(32-26)33-11-13-34(14-12-33)28(36)22-16-24(21-9-7-6-8-10-21)31-27-23(22)17-29-35(27)19(3)4/h6-10,15-19H,11-14H2,1-5H3
Standard InChI Key: QGFQFCKPIBVGJY-UHFFFAOYSA-N
Associated Targets(Human)
HepG2-CD81 (19978 Activities)
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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Associated Targets(non-human)
Plasmodium berghei (192651 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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LLC-PK1 (2135 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 |
|---|
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: 483.62 | Molecular Weight (Monoisotopic): 483.2747 | AlogP: 4.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.04 | 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: 6.65 | CX LogP: 5.00 | CX LogD: 4.93 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -2.07 |
References
| 1. Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA.. (2018) Open-source discovery of chemical leads for next-generation chemoprotective antimalarials., 362 (6419): [PMID:30523084] [10.1126/science.aat9446] |
| 2. Hoshikawa T, Watanabe T, Kotake M, Tiberghien N, Woo CK, Lewis S, Briston T, Koglin M, Staddon JM, Powney B, Schapira AHV, Takle AK.. (2023) Identification of pyrimidinyl piperazines as non-iminosugar glucocerebrosidase (GCase) pharmacological chaperones., 81 [PMID:36640928] [10.1016/j.bmcl.2023.129130] |
Source
Source(2):