(R)-Tetrahydrofuran-3-yl (S)-3-((3-((1R,3S,4S)-3-Hydroxy-4-((sulfamoyloxy)methyl)cyclopentyl)-3H-[1,2,3]triazolo[4,5-d]-pyrimidin-7-yl)amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate

ID: ALA5206652

Chembl Id: CHEMBL5206652

PubChem CID: 168297849

Max Phase: Preclinical

Molecular Formula: C28H36N8O7S

Molecular Weight: 628.71

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)O[C@@H]6CCOC6)CC5)c5ccccc54)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C28H36N8O7S/c29-44(39,40)42-14-17-11-18(12-23(17)37)36-26-24(33-34-36)25(30-16-31-26)32-22-13-28(21-4-2-1-3-20(21)22)6-8-35(9-7-28)27(38)43-19-5-10-41-15-19/h1-4,16-19,22-23,37H,5-15H2,(H2,29,39,40)(H,30,31,32)/t17-,18+,19+,22-,23-/m0/s1

Standard InChI Key:  LXRMIEAQCVCXPB-HRYLBOCVSA-N

Alternative Forms

1. Parent:

   

   ALA5206652

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 628.71

Molecular Weight (Monoisotopic): 628.2428

AlogP: 1.57

#Rotatable Bonds: 7

Polar Surface Area: 196.91

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.40

CX Basic pKa: 0.92

CX LogP: 0.13

CX LogD: 0.13

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.34

Np Likeness Score: -0.17

References

1. Xiong C, Zhou L, Tan J, Song S, Bao X, Zhang N, Ding H, Zhao J, He JX, Miao ZH, Zhang A..  (2021)  Development of Potent NEDD8-Activating Enzyme Inhibitors Bearing a Pyrimidotriazole Scaffold.,  64  (9.0): [PMID:33857374] [10.1021/acs.jmedchem.1c00242]

Source

Source(1):

• Scientific Literature