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SID26659348

ID: ALA1392523

Chembl Id: CHEMBL1392523

PubChem CID: 1915676

Max Phase: Preclinical

Molecular Formula: C12H19O5P

Molecular Weight: 274.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOP(=O)(Cc1ccc(C(=O)CC)o1)OCC

Standard InChI:  InChI=1S/C12H19O5P/c1-4-11(13)12-8-7-10(17-12)9-18(14,15-5-2)16-6-3/h7-8H,4-6,9H2,1-3H3

Standard InChI Key:  ZKIDIYAIQNHGFJ-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

POLI Tchem DNA polymerase iota (116820 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Streptococcus (3973 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Streptococcus sp. 'group A' (3417 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ska Streptokinase A (5805 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

Calculated Properties

Molecular Weight: 274.25Molecular Weight (Monoisotopic): 274.0970AlogP: 3.64#Rotatable Bonds: 8
Polar Surface Area: 65.74Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 1.32CX LogD: 1.32
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.53Np Likeness Score: -0.41

References

1. PubChem BioAssay data set, 

Source

Source(1):