US9040501, 876400

ID: ALA3658871

Cas Number: 75421-11-3

PubChem CID: 10105865

Max Phase: Preclinical

Molecular Formula: C10H16N2O5

Molecular Weight: 244.25

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1

Standard InChI Key:  HBBIVXDEBCKFIZ-FNCVBFRFSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  1  0  0  0  0  0999 V2000
    5.9906   -4.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    1.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092    0.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -2.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

CDA Tclin Cytidine deaminase (97 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

Calculated Properties

Molecular Weight: 244.25Molecular Weight (Monoisotopic): 244.1059AlogP: -1.99#Rotatable Bonds: 2
Polar Surface Area: 102.26Molecular Species: NEUTRALHBA: 5HBD: 4
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 12.52CX Basic pKa: CX LogP: -2.12CX LogD: -2.12
Aromatic Rings: Heavy Atoms: 17QED Weighted: 0.42Np Likeness Score: 1.77

References

1.  (2015)  Compositions and methods for treating cancer, 

Source

Source(1):