Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2237187
Max Phase: Preclinical
Molecular Formula: C23H28N2O7
Molecular Weight: 444.48
Molecule Type: Small molecule
Associated Items:
ID: ALA2237187
Max Phase: Preclinical
Molecular Formula: C23H28N2O7
Molecular Weight: 444.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCC(=O)N2CCOCC2)c1
Standard InChI: InChI=1S/C23H28N2O7/c1-14-19(22(27)29-3)21(20(15(2)24-14)23(28)30-4)16-6-5-7-17(12-16)32-13-18(26)25-8-10-31-11-9-25/h5-7,12,21,24H,8-11,13H2,1-4H3
Standard InChI Key: IKPYXJXNSBBTRD-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: 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: 444.48 | Molecular Weight (Monoisotopic): 444.1897 | AlogP: 1.50 | #Rotatable Bonds: 6 |
Polar Surface Area: 103.40 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.62 | CX LogD: 0.62 |
Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.66 | Np Likeness Score: -1.07 |
1. Bansal R, Jain P, Calle C, Carron R, Pemberton K, Harvey AL. (2012) Synthesis of a New Series of 4-Aryl-1,4-Dihydropyridines with Calcium Channel Blocking and Vasodilatory Activity, 21 (6): [10.1007/s00044-011-9600-x] |
Source(1):