ID: ALA5192493

Max Phase: Preclinical

Molecular Formula: C19H23N7O5S

Molecular Weight: 461.50

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@@H]4c5ccccc5C[C@@H]4O)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C19H23N7O5S/c20-32(29,30)31-8-11-5-12(7-14(11)27)26-19-17(24-25-26)18(21-9-22-19)23-16-13-4-2-1-3-10(13)6-15(16)28/h1-4,9,11-12,14-16,27-28H,5-8H2,(H2,20,29,30)(H,21,22,23)/t11-,12+,14-,15-,16+/m0/s1

Standard InChI Key:  LBCALMGKWJHMBW-PTNZTPPNSA-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: 461.50

Molecular Weight (Monoisotopic): 461.1481

AlogP: -0.18

#Rotatable Bonds: 6

Polar Surface Area: 178.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 0.89

CX LogP: -0.52

CX LogD: -0.52

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.34

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