ID: ALA5197609

Max Phase: Preclinical

Molecular Formula: C18H20N8O4S

Molecular Weight: 444.48

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(Nn4ccc5ccccc54)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C18H20N8O4S/c19-31(28,29)30-9-12-7-13(8-15(12)27)26-18-16(22-24-26)17(20-10-21-18)23-25-6-5-11-3-1-2-4-14(11)25/h1-6,10,12-13,15,27H,7-9H2,(H2,19,28,29)(H,20,21,23)/t12-,13+,15-/m0/s1

Standard InChI Key:  GQADEQMFXLZAON-GUTXKFCHSA-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: 444.48

Molecular Weight (Monoisotopic): 444.1328

AlogP: 0.58

#Rotatable Bonds: 6

Polar Surface Area: 163.07

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 0.21

CX LogP: 0.34

CX LogD: 0.34

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.68

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