(1S)-1,5-anhydro-1-{5-[(2-chloro-4-{(1E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-4-oxobut-1-en-1-yl}phenyl)methyl]-2,4-dimethylphenyl}-D-glucitol

ID: ALA4462515

PubChem CID: 155529209

Max Phase: Preclinical

Molecular Formula: C31H42ClNO7

Molecular Weight: 576.13

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1Cl

Standard InChI:  InChI=1S/C31H42ClNO7/c1-17-11-18(2)22(28-27(38)26(37)25(36)24(15-34)40-28)14-21(17)13-20-8-7-19(12-23(20)32)9-10-30(3,4)29(39)33-31(5,6)16-35/h7-12,14,24-28,34-38H,13,15-16H2,1-6H3,(H,33,39)/b10-9+/t24-,25-,26+,27-,28+/m1/s1

Standard InChI Key:  VWWVCURHEBKTCZ-OULWWYDLSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4462515

    ---

Associated Targets(Human)

SLC5A2 Tclin Sodium/glucose cotransporter 2 (2000 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC5A1 Tclin Sodium/glucose cotransporter 1 (1526 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 576.13Molecular Weight (Monoisotopic): 575.2650AlogP: 2.99#Rotatable Bonds: 9
Polar Surface Area: 139.48Molecular Species: NEUTRALHBA: 7HBD: 6
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.56CX Basic pKa: CX LogP: 3.71CX LogD: 3.71
Aromatic Rings: 2Heavy Atoms: 40QED Weighted: 0.27Np Likeness Score: 0.57

References

1. Kuroda S, Kobashi Y, Oi T, Kawabe K, Shiozawa F, Okumura-Kitajima L, Sugisaki-Kitano M, Io F, Yamamoto K, Kakinuma H..  (2019)  Discovery of potent, low-absorbable sodium-dependent glucose cotransporter 1 (SGLT1) inhibitor SGL5213 for type 2 diabetes treatment.,  27  (2): [PMID:30579799] [10.1016/j.bmc.2018.12.015]

Source