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ID: ALA1477656
Max Phase: Preclinical
Molecular Formula: C25H26N4O3S
Molecular Weight: 462.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1c1ccccn1
Standard InChI: InChI=1S/C25H26N4O3S/c30-25-22-10-4-3-9-21(22)24(29(25)23-11-5-6-16-26-23)27-19-12-14-20(15-13-19)33(31,32)28-17-7-1-2-8-18-28/h3-6,9-16,24,27H,1-2,7-8,17-18H2
Standard InChI Key: GXDUOTNAHXTHLZ-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Flap endonuclease 1 12055 Activities
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Associated Targets(non-human)
mRNA interferase MazF 968 Activities
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MEF 1005 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
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Properties
| Molecular Weight: 462.58 | Molecular Weight (Monoisotopic): 462.1726 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.55 | CX Basic pKa: 2.29 | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -1.64 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):