((1S,2S,4R)-4-(7-((S)-1'-(2-(tert-butylamino)-2-oxoethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-ylamino)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2-hydroxycyclopentyl)methyl sulfamate

ID: ALA5170838

Chembl Id: CHEMBL5170838

PubChem CID: 168269441

Max Phase: Preclinical

Molecular Formula: C28H39N9O5S

Molecular Weight: 613.75

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12

Standard InChI:  InChI=1S/C28H39N9O5S/c1-27(2,3)33-26(39)36-10-8-28(9-11-36)14-21(19-6-4-5-7-20(19)28)32-24-23-25(31-16-30-24)37(35-34-23)18-12-17(22(38)13-18)15-42-43(29,40)41/h4-7,16-18,21-22,38H,8-15H2,1-3H3,(H,33,39)(H2,29,40,41)(H,30,31,32)/t17-,18+,21-,22-/m0/s1

Standard InChI Key:  HZGGNVPPVXVPMC-UDKICSLYSA-N

Alternative Forms

1. Parent:

   

   ALA5170838

   ---

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: 613.75

Molecular Weight (Monoisotopic): 613.2795

AlogP: 2.15

#Rotatable Bonds: 6

Polar Surface Area: 190.48

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.40

CX Basic pKa: 0.88

CX LogP: 0.55

CX LogD: 0.55

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.32

Np Likeness Score: -0.54

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