ID: ALA566898

Max Phase: Preclinical

Molecular Formula: C19H22N7O6P

Molecular Weight: 475.40

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)NCc3c[nH]c4ccccc34)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C19H22N7O6P/c1-11-9-26(19(28)23-18(11)27)17-6-15(24-25-20)16(32-17)10-31-33(29,30)22-8-12-7-21-14-5-3-2-4-13(12)14/h2-5,7,9,15-17,21H,6,8,10H2,1H3,(H2,22,29,30)(H,23,27,28)/t15-,16+,17+/m0/s1

Standard InChI Key:  LHSFRNDQOZDXJU-GVDBMIGSSA-N

Associated Targets(Human)

Histidine triad nucleotide-binding protein 1 104 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: 475.40Molecular Weight (Monoisotopic): 475.1369AlogP: 2.20#Rotatable Bonds: 8
Polar Surface Area: 187.20Molecular Species: ACIDHBA: 7HBD: 4
#RO5 Violations: 0HBA (Lipinski): 13HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 2.56CX Basic pKa: CX LogP: 1.05CX LogD: -1.44
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.17Np Likeness Score: 0.47

References

1. Cheng J, Zhou X, Chou TF, Ghosh B, Liu B, Wagner CR..  (2009)  Identification of the amino acid-AZT-phosphoramidase by affinity T7 phage display selection.,  19  (22): [PMID:19825512] [10.1016/j.bmcl.2009.09.067]

Source