ID: ALA5189807

Max Phase: Preclinical

Molecular Formula: C21H28N8O4S

Molecular Weight: 488.57

Representations

Canonical SMILES:  CN(C)[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2c1nnn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1

Standard InChI:  InChI=1S/C21H28N8O4S/c1-28(2)16-8-12-5-3-4-6-15(12)18(16)25-20-19-21(24-11-23-20)29(27-26-19)14-7-13(17(30)9-14)10-33-34(22,31)32/h3-6,11,13-14,16-18,30H,7-10H2,1-2H3,(H2,22,31,32)(H,23,24,25)/t13-,14+,16-,17-,18+/m0/s1

Standard InChI Key:  HVYXBVYVVDINDV-QJESEZNXSA-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: 488.57

Molecular Weight (Monoisotopic): 488.1954

AlogP: 0.39

#Rotatable Bonds: 7

Polar Surface Area: 161.38

Molecular Species: BASE

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: 8.72

CX LogP: 0.18

CX LogD: -1.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -0.33

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