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ID: ALA3211181
Max Phase: Preclinical
Molecular Formula: C19H17N9O3
Molecular Weight: 419.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)c1
Standard InChI: InChI=1S/C19H17N9O3/c1-11(12-6-8-21-9-7-12)22-24-19(29)15-16(13-4-3-5-14(10-13)30-2)28(27-23-15)18-17(20)25-31-26-18/h3-10H,1-2H3,(H2,20,25)(H,24,29)/b22-11+
Standard InChI Key: LADZMIJKHDNJPA-SSDVNMTOSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 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: 419.41 | Molecular Weight (Monoisotopic): 419.1454 | AlogP: 1.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 159.23 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.37 | CX Basic pKa: 4.17 | CX LogP: 1.04 | CX LogD: 1.04 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -2.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):