Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3115073
Max Phase: Preclinical
Molecular Formula: C17H16ClN3O3
Molecular Weight: 345.79
Molecule Type: Small molecule
Associated Items:
ID: ALA3115073
Max Phase: Preclinical
Molecular Formula: C17H16ClN3O3
Molecular Weight: 345.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/Cc2ccc(Cl)c1c2
Standard InChI: InChI=1S/C17H16ClN3O3/c18-14-5-4-11-3-1-2-6-21-9-12(19-10-21)8-15(17(23)24)20-16(22)13(14)7-11/h1-2,4-5,7,9-10,15H,3,6,8H2,(H,20,22)(H,23,24)/b2-1+/t15-/m0/s1
Standard InChI Key: CRJZTXVLJWNQDW-YLSAJCSVSA-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: Small molecule | 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: 345.79 | Molecular Weight (Monoisotopic): 345.0880 | AlogP: 2.07 | #Rotatable Bonds: 1 |
Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 3.48 | CX Basic pKa: 6.34 | CX LogP: 0.93 | CX LogD: -0.13 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: 0.66 |
1. Halland N, Blum H, Buning C, Kohlmann M, Lindenschmidt A.. (2014) Small Macrocycles As Highly Active Integrin α2β1 Antagonists., 5 (2): [PMID:24900800] [10.1021/ml4004556] |
Source(1):