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ID: ALA4794637
Max Phase: Preclinical
Molecular Formula: C15H16F2N6O3
Molecular Weight: 366.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC3CC3(F)F)C[C@H]12
Standard InChI: InChI=1S/C15H16F2N6O3/c16-15(17)2-6(15)22-13(26)14-1-5(14)8(9(24)10(14)25)23-4-21-7-11(18)19-3-20-12(7)23/h3-6,8-10,24-25H,1-2H2,(H,22,26)(H2,18,19,20)/t5-,6?,8-,9+,10+,14+/m1/s1
Standard InChI Key: SLINDUCBZWRWNA-VOXIZFLGSA-N
Associated Targets(Human)
Endoplasmin 514 Activities
Heat shock protein HSP 90-alpha 4115 Activities
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A549 127892 Activities
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MDA-MB-231 73002 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: 366.33 | Molecular Weight (Monoisotopic): 366.1252 | AlogP: -0.78 | #Rotatable Bonds: 3 |
| 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: 12.00 | CX Basic pKa: 5.10 | CX LogP: -1.44 | CX LogD: -1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: 0.45 |
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):