ID: ALA3351145

Max Phase: Preclinical

Molecular Formula: C10H17NO6

Molecular Weight: 247.25

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(NC1CC1)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C10H17NO6/c12-3-5-6(13)7(14)8(15)9(17-5)10(16)11-4-1-2-4/h4-9,12-15H,1-3H2,(H,11,16)/t5-,6+,7-,8-,9-/m0/s1

Standard InChI Key:  ZFCPMBQNQOPXLN-BGKGJTHRSA-N

Associated Targets(Human)

Muscle glycogen phosphorylase 197 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Brain glycogen phosphorylase 474 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: 247.25Molecular Weight (Monoisotopic): 247.1056AlogP: -2.89#Rotatable Bonds: 3
Polar Surface Area: 119.25Molecular Species: NEUTRALHBA: 6HBD: 5
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.52CX Basic pKa: CX LogP: -3.00CX LogD: -3.00
Aromatic Rings: 0Heavy Atoms: 17QED Weighted: 0.37Np Likeness Score: 1.04

References

1. Pastor M, Cruciani G, Clementi S..  (1997)  Smart region definition: a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships.,  40  (10): [PMID:9154968] [10.1021/jm9608016]
2. Pastor M, Cruciani G, Watson KA..  (1997)  A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure--activity relationship analysis.,  40  (25): [PMID:9406599] [10.1021/jm970273d]
3. So SS, Karplus M..  (1997)  Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 2. Applications.,  40  (26): [PMID:9435905] [10.1021/jm970488n]

Source