Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5308353
Chembl Id: CHEMBL5308353
Max Phase: Preclinical
Molecular Formula: C17H20Cl2N4O2
Molecular Weight: 383.28
Associated Items:
ID: ALA5308353
Chembl Id: CHEMBL5308353
Max Phase: Preclinical
Molecular Formula: C17H20Cl2N4O2
Molecular Weight: 383.28
Associated Items:
Canonical SMILES: Cc1nc2n(c(=O)c1C)CN(CCCO)CN2c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C17H20Cl2N4O2/c1-11-12(2)20-17-22(15-5-4-13(18)8-14(15)19)9-21(6-3-7-24)10-23(17)16(11)25/h4-5,8,24H,3,6-7,9-10H2,1-2H3
Standard InChI Key: SDUXIIHIMPJFNM-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 383.28 | Molecular Weight (Monoisotopic): 382.0963 | AlogP: 2.92 | #Rotatable Bonds: 4 |
Polar Surface Area: 61.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 2.76 | CX LogP: 3.04 | CX LogD: 3.04 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -1.41 |
1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source(1):