ID: ALA5273265
Chembl Id: CHEMBL5273265
Max Phase: Preclinical
Molecular Formula: C8H11NO3
Molecular Weight: 169.18
Associated Items:
Canonical SMILES: C=C1C[C@@H](C(=O)OCC)NC1=O
Standard InChI: InChI=1S/C8H11NO3/c1-3-12-8(11)6-4-5(2)7(10)9-6/h6H,2-4H2,1H3,(H,9,10)/t6-/m0/s1
Standard InChI Key: IVRHPQDKQKQGQC-LURJTMIESA-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: 169.18 | Molecular Weight (Monoisotopic): 169.0739 | AlogP: -0.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.47 | CX Basic pKa: ┄ | CX LogP: 0.06 | CX LogD: 0.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.47 | Np Likeness Score: 0.55 |
| 1. Khan MIH, Mahdi F, Penfornis P, Akins NS, Hossain MI, Kim SJ, Sulochana SP, Adam AT, Tran TD, Tan C, Paolo Claudio P, Paris JJ, Le HV.. (2023) Synthesis and biological evaluation of tert-butyl ester and ethyl ester prodrugs of L-γ-methyleneglutamic acid amides for cancer., 78 [PMID:36603398] [10.1016/j.bmc.2022.117137] |
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