| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5077332
Max Phase: Preclinical
Molecular Formula: C27H37F2N7O
Molecular Weight: 513.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1cc(N2CCC3(CC2)CN(c2cc(F)c(CN4CCC(C)(C)CC4)cc2F)CC(=O)N3)ncn1
Standard InChI: InChI=1S/C27H37F2N7O/c1-26(2)4-8-34(9-5-26)15-19-12-21(29)22(13-20(19)28)36-16-25(37)33-27(17-36)6-10-35(11-7-27)24-14-23(30-3)31-18-32-24/h12-14,18H,4-11,15-17H2,1-3H3,(H,33,37)(H,30,31,32)
Standard InChI Key: GYWOVBUGFWWSJR-UHFFFAOYSA-N
Associated Targets(Human)
METTL3 Tbio N6-adenosine-methyltransferase catalytic subunit (617 Activities)
METTL3 Tbio METTL3/METTL14 (156 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MOLM-13 (2241 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PC-3 (62116 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 513.64 | Molecular Weight (Monoisotopic): 513.3028 | AlogP: 3.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.00 | CX Basic pKa: 7.90 | CX LogP: 3.05 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.63 | Np Likeness Score: -1.05 |
References
| 1. Dolbois A, Bedi RK, Bochenkova E, Müller A, Moroz-Omori EV, Huang D, Caflisch A.. (2021) 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors., 64 (17.0): [PMID:34431664] [10.1021/acs.jmedchem.1c00773] |
Source
Source(1):