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ID: ALA1540232
Max Phase: Preclinical
Molecular Formula: C23H30N4O3
Molecular Weight: 410.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(O)(C(=O)NNC(=O)CN2CCN(C)CC2)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C23H30N4O3/c1-17-4-8-19(9-5-17)23(30,20-10-6-18(2)7-11-20)22(29)25-24-21(28)16-27-14-12-26(3)13-15-27/h4-11,30H,12-16H2,1-3H3,(H,24,28)(H,25,29)
Standard InChI Key: IBKGYLGGLNADHF-UHFFFAOYSA-N
Associated Targets(Human)
Polypyrimidine tract-binding protein 1 306 Activities
Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 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: 410.52 | Molecular Weight (Monoisotopic): 410.2318 | AlogP: 0.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.34 | CX Basic pKa: 7.20 | CX LogP: 1.93 | CX LogD: 1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.29 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):