(1S)-1,5-anhydro-1-[5-({4-[(1E)-3,3-dimethyl-4-{[2-methyl-1-oxo-1-(piperazin-1-yl)propan-2-yl]amino}-4-oxobut-1-en-1-yl]phenyl}methyl)-2-methoxy-4-(propan-2-yl)phenyl]-D-glucitol

ID: ALA4591009

PubChem CID: 56942482

Max Phase: Preclinical

Molecular Formula: C37H53N3O8

Molecular Weight: 667.84

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N3CCNCC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI: InChI=1S/C37H53N3O8/c1-22(2)26-20-28(47-7)27(33-32(44)31(43)30(42)29(21-41)48-33)19-25(26)18-24-10-8-23(9-11-24)12-13-36(3,4)34(45)39-37(5,6)35(46)40-16-14-38-15-17-40/h8-13,19-20,22,29-33,38,41-44H,14-18,21H2,1-7H3,(H,39,45)/b13-12+/t29-,30-,31+,32-,33+/m1/s1

Standard InChI Key: OXHWRMJOSNXWHZ-PZBRIFFYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

SLC5A2 Tclin Sodium/glucose cotransporter 2 (2000 Activities)

Discover Target: SLC5A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC5A1 Tclin Sodium/glucose cotransporter 1 (1526 Activities)

Discover Target: SLC5A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 667.84	Molecular Weight (Monoisotopic): 667.3833	AlogP: 2.29	#Rotatable Bonds: 11
Polar Surface Area: 160.82	Molecular Species: NEUTRAL	HBA: 9	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.36	CX Basic pKa: 7.82	CX LogP: 2.74	CX LogD: 2.18
Aromatic Rings: 2	Heavy Atoms: 48	QED Weighted: 0.21	Np Likeness Score: 0.59

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]

(1S)-1,5-anhydro-1-[5-({4-[(1E)-3,3-dimethyl-4-{[2-methyl-1-oxo-1-(piperazin-1-yl)propan-2-yl]amino}-4-oxobut-1-en-1-yl]phenyl}methyl)-2-methoxy-4-(propan-2-yl)phenyl]-D-glucitol

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source