ID: ALA5199010

Max Phase: Preclinical

Molecular Formula: C15H23N7O4S

Molecular Weight: 397.46

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NC4CCCC4)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C15H23N7O4S/c16-27(24,25)26-7-9-5-11(6-12(9)23)22-15-13(20-21-22)14(17-8-18-15)19-10-3-1-2-4-10/h8-12,23H,1-7H2,(H2,16,24,25)(H,17,18,19)/t9-,11+,12-/m0/s1

Standard InChI Key:  QUYLQLQTKBKFKQ-WCQGTBRESA-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: 397.46

Molecular Weight (Monoisotopic): 397.1532

AlogP: 0.11

#Rotatable Bonds: 6

Polar Surface Area: 158.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 0.96

CX LogP: -0.36

CX LogD: -0.36

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.56

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