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ID: ALA2143625
Max Phase: Preclinical
Molecular Formula: C22H21N7O2
Molecular Weight: 415.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccncc1
Standard InChI: InChI=1S/C22H21N7O2/c23-20-18(22(30)25-13-15-4-3-11-31-15)19-21(28-17-6-2-1-5-16(17)27-19)29(20)26-12-14-7-9-24-10-8-14/h1-2,5-10,12,15H,3-4,11,13,23H2,(H,25,30)/b26-12+
Standard InChI Key: ZJWLUDUNMLFABX-RPPGKUMJSA-N
Associated Targets(Human)
Glycoprotein hormones alpha chain 29278 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 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: 415.46 | Molecular Weight (Monoisotopic): 415.1757 | AlogP: 2.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.19 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):