ID: ALA3143591

Max Phase: Preclinical

Molecular Formula: C11H16N5O7P

Molecular Weight: 361.25

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O

Standard InChI:  InChI=1S/C11H16N5O7P/c1-21-8-5(2-22-24(18,19)20)23-11(7(8)17)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1

Standard InChI Key:  RUDAEXXULRVEOW-IOSLPCCCSA-N

Associated Targets(non-human)

Adenylate kinase 2 147 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adenylate kinase 3 alpha like 1 137 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adenylate kinase 1 103 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: 361.25Molecular Weight (Monoisotopic): 361.0787AlogP: -1.21#Rotatable Bonds: 5
Polar Surface Area: 175.07Molecular Species: ACIDHBA: 10HBD: 4
#RO5 Violations: 0HBA (Lipinski): 12HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: 1.22CX Basic pKa: 4.88CX LogP: -4.10CX LogD: -5.10
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.47Np Likeness Score: 1.30

References

1. Hai TT, Picker D, Abo M, Hampton A..  (1982)  Species- or isozyme-specific enzyme inhibitors. 7. Selective effects in inhibitions of rat adenylate kinase isozymes by adenosine 5'-phosphate derivatives.,  25  (7): [PMID:6286970] [10.1021/jm00349a008]

Source