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ID: ALA1408695
Max Phase: Preclinical
Molecular Formula: C25H27N3O4
Molecular Weight: 433.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1
Standard InChI: InChI=1S/C25H27N3O4/c29-14-16-5-7-17(8-6-16)15-31-24-12-19(18-9-10-18)11-22(32-24)25(30)26-13-23-27-20-3-1-2-4-21(20)28-23/h1-8,11,18-19,24,29H,9-10,12-15H2,(H,26,30)(H,27,28)/t19-,24+/m1/s1
Standard InChI Key: BYWQTSOBKHONAO-DVECYGJZSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Methionyl-tRNA synthetase, putative 498 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 433.51 | Molecular Weight (Monoisotopic): 433.2002 | AlogP: 3.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 5.05 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.20 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):