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ID: ALA5219929
Max Phase: Preclinical
Molecular Formula: C31H39N7O2
Molecular Weight: 541.70
Associated Items:
ID: ALA5219929
Max Phase: Preclinical
Molecular Formula: C31H39N7O2
Molecular Weight: 541.70
Associated Items:
Canonical SMILES: C[C@H]1COCCN1c1nc(N2CCO[C@@H]3CCCC[C@@H]32)nc2nc(-c3cccc(C4=NCC(C)(C)N4)c3)ccc12
Standard InChI: InChI=1S/C31H39N7O2/c1-20-18-39-15-13-37(20)29-23-11-12-24(21-7-6-8-22(17-21)27-32-19-31(2,3)36-27)33-28(23)34-30(35-29)38-14-16-40-26-10-5-4-9-25(26)38/h6-8,11-12,17,20,25-26H,4-5,9-10,13-16,18-19H2,1-3H3,(H,32,36)/t20-,25-,26+/m0/s1
Standard InChI Key: DSYRLCMYSSEZNQ-YMSRPXOMSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 541.70 | Molecular Weight (Monoisotopic): 541.3165 | AlogP: 4.19 | #Rotatable Bonds: 4 |
Polar Surface Area: 88.00 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 8.58 | CX LogP: 5.40 | CX LogD: 4.21 |
Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.53 | Np Likeness Score: -0.62 |
1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K.. (2022) Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021)., 238 [PMID:35688004] [10.1016/j.ejmech.2022.114498] |
Source(1):