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(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:
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:
RDKit 2D
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37.0236 -2.3420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 669.86Molecular Weight (Monoisotopic): 669.3989AlogP: 2.72#Rotatable Bonds: 12Polar Surface Area: 194.60Molecular Species: BASEHBA: 9HBD: 8#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 9#RO5 Violations (Lipinski): 3CX Acidic pKa: 9.26CX Basic pKa: 9.79CX LogP: 2.51CX LogD: 1.23Aromatic 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 ]