| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4555571
Max Phase: Preclinical
Molecular Formula: C19H24N4O4
Molecular Weight: 372.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2nnc3c2[C@]2(CC[C@H]3OC(=O)NC(C)C)CO2)cc1
Standard InChI: InChI=1S/C19H24N4O4/c1-12(2)20-18(24)27-15-8-9-19(11-26-19)17-16(15)21-22-23(17)10-13-4-6-14(25-3)7-5-13/h4-7,12,15H,8-11H2,1-3H3,(H,20,24)/t15-,19+/m1/s1
Standard InChI Key: DRCAZLUXFADXPC-BEFAXECRSA-N
Associated Targets(Human)
Methionine aminopeptidase 2 1512 Activities
HUVEC 11049 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 372.43 | Molecular Weight (Monoisotopic): 372.1798 | AlogP: 2.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -0.38 |
References
| 1. Gehringer M, Laufer SA.. (2019) Emerging and Re-Emerging Warheads for Targeted Covalent Inhibitors: Applications in Medicinal Chemistry and Chemical Biology., 62 (12): [PMID:30565923] [10.1021/acs.jmedchem.8b01153] |
| 2. Hiesinger K, Dar'in D, Proschak E, Krasavin M.. (2021) Spirocyclic Scaffolds in Medicinal Chemistry., 64 (1.0): [PMID:33381970] [10.1021/acs.jmedchem.0c01473] |
Source
Source(1):