ID: ALA4227781

Max Phase: Preclinical

Molecular Formula: C21H21N7O5

Molecular Weight: 451.44

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(Human)

ADP-ribose glycohydrolase MACROD1 22 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 451.44Molecular Weight (Monoisotopic): 451.1604AlogP: -0.65#Rotatable Bonds: 7
Polar Surface Area: 177.51Molecular Species: NEUTRALHBA: 12HBD: 5
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 6#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.47CX Basic pKa: 4.92CX LogP: -0.49CX LogD: -0.49
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.23Np Likeness Score: 0.25

References

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