| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4800628
Max Phase: Preclinical
Molecular Formula: C15H18ClFN6O3
Molecular Weight: 384.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12
Standard InChI: InChI=1S/C15H18ClFN6O3/c16-14-21-11(18)7-12(22-14)23(5-20-7)8-6-4-15(6,10(25)9(8)24)13(26)19-3-1-2-17/h5-6,8-10,24-25H,1-4H2,(H,19,26)(H2,18,21,22)/t6-,8-,9+,10+,15+/m1/s1
Standard InChI Key: XTFAHNFBCMTXMV-RFXZSQAESA-N
Associated Targets(Human)
Endoplasmin 514 Activities
Heat shock protein HSP 90-alpha 4115 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 384.80 | Molecular Weight (Monoisotopic): 384.1113 | AlogP: -0.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 139.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 2.38 | CX LogP: -1.12 | CX LogD: -1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: 0.08 |
References
| 1. Tosh DK,Brackett CM,Jung YH,Gao ZG,Banerjee M,Blagg BSJ,Jacobson KA. (2021) Biological Evaluation of 5'-(N-Ethylcarboxamido)adenosine Analogues as Grp94-Selective Inhibitors., 12 (3): [PMID:33738064] [10.1021/acsmedchemlett.0c00509] |
Source
Source(1):