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ID: ALA5094936
Max Phase: Preclinical
Molecular Formula: C29H32N8O
Molecular Weight: 508.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCNc1cc(C2CCC2)nc2cc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)ccc12
Standard InChI: InChI=1S/C29H32N8O/c1-36(2)11-9-32-26-14-25(20-4-3-5-20)35-27-13-22(6-7-23(26)27)38-17-19-12-21(16-31-15-19)37-10-8-24-28(30)33-18-34-29(24)37/h6-8,10,12-16,18,20H,3-5,9,11,17H2,1-2H3,(H,32,35)(H2,30,33,34)
Standard InChI Key: TWCDYJKRWBIRME-UHFFFAOYSA-N
Associated Targets(Human)
MOLM-13 2241 Activities
N6-adenosine-methyltransferase catalytic subunit 617 Activities
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Protein arginine N-methyltransferase 5 1273 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: 508.63 | Molecular Weight (Monoisotopic): 508.2699 | AlogP: 4.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 107.01 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.06 | CX LogP: 3.52 | CX LogD: 0.91 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -1.08 |
References
| 1. (2021) Mettl3 modulators, |
Source
Source(1):