Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4227781
Max Phase: Preclinical
Molecular Formula: C21H21N7O5
Molecular Weight: 451.44
Molecule Type: Small molecule
Associated Items:
ID: ALA4227781
Max Phase: Preclinical
Molecular Formula: C21H21N7O5
Molecular Weight: 451.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNc2c(NCc3ccccc3)c(=O)c2=O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H21N7O5/c22-19-14-20(26-8-25-19)28(9-27-14)21-18(32)15(29)11(33-21)7-24-13-12(16(30)17(13)31)23-6-10-4-2-1-3-5-10/h1-5,8-9,11,15,18,21,23-24,29,32H,6-7H2,(H2,22,25,26)/t11-,15-,18-,21-/m1/s1
Standard InChI Key: JGBYMKBHXPWMHP-CMSKXRHRSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 451.44 | Molecular Weight (Monoisotopic): 451.1604 | AlogP: -0.65 | #Rotatable Bonds: 7 |
Polar Surface Area: 177.51 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
#RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.47 | CX Basic pKa: 4.92 | CX LogP: -0.49 | CX LogD: -0.49 |
Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: 0.25 |
1. Zhang Y, Jumppanen M, Maksimainen MM, Auno S, Awol Z, Ghemtio L, Venkannagari H, Lehtiö L, Yli-Kauhaluoma J, Xhaard H, Boije Af Gennäs G.. (2018) Adenosine analogs bearing phosphate isosteres as human MDO1 ligands., 26 (8): [PMID:29501416] [10.1016/j.bmc.2018.02.006] |
Source(1):