ID: ALA5188530

Max Phase: Preclinical

Molecular Formula: C26H34N8O6S

Molecular Weight: 586.68

Representations

Canonical SMILES:  COCC(=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/C26H34N8O6S/c1-39-14-22(36)33-8-6-26(7-9-33)12-20(18-4-2-3-5-19(18)26)30-24-23-25(29-15-28-24)34(32-31-23)17-10-16(21(35)11-17)13-40-41(27,37)38/h2-5,15-17,20-21,35H,6-14H2,1H3,(H2,27,37,38)(H,28,29,30)/t16-,17+,20-,21-/m0/s1

Standard InChI Key:  LVTJAGGEPATBEL-JWWGGVBKSA-N

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

Properties

Molecular Weight: 586.68

Molecular Weight (Monoisotopic): 586.2322

AlogP: 0.82

#Rotatable Bonds: 8

Polar Surface Area: 187.68

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.40

CX Basic pKa: 0.88

CX LogP: -0.57

CX LogD: -0.57

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.34

Np Likeness Score: -0.51

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