(1S)-1-[5-({4-[(1E)-4-({1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl}amino)-3,3-dimethyl-4-oxobut-1-en-1-yl]-2-methylphenyl}methyl)-2-hydroxy-4-(propan-2-yl)phenyl]-1,5-anhydro-D-glucitol

ID: ALA4516721

PubChem CID: 46897658

Max Phase: Preclinical

Molecular Formula: C37H55N3O8

Molecular Weight: 669.86

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C

Standard InChI:  InChI=1S/C37H55N3O8/c1-20(2)25-17-27(42)26(32-31(45)30(44)29(43)28(18-41)48-32)16-24(25)15-23-11-10-22(14-21(23)3)12-13-35(4,5)33(46)40-37(8,9)34(47)39-19-36(6,7)38/h10-14,16-17,20,28-32,41-45H,15,18-19,38H2,1-9H3,(H,39,47)(H,40,46)/b13-12+/t28-,29-,30+,31-,32+/m1/s1

Standard InChI Key:  RAFSJONYFJBBHB-GPPPYNACSA-N

Molfile:  

 
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M  END

Associated Targets(Human)

SLC5A1 Tclin Sodium/glucose cotransporter 1 (1526 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC5A2 Tclin Sodium/glucose cotransporter 2 (2000 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: 669.86Molecular Weight (Monoisotopic): 669.3989AlogP: 2.72#Rotatable Bonds: 12
Polar Surface Area: 194.60Molecular Species: BASEHBA: 9HBD: 8
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 9#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.26CX Basic pKa: 9.79CX LogP: 2.51CX LogD: 1.23
Aromatic Rings: 2Heavy Atoms: 48QED Weighted: 0.17Np Likeness Score: 0.92

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