ID: ALA5200375

Max Phase: Preclinical

Molecular Formula: C19H25N7O4S

Molecular Weight: 447.52

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCCCc4ccccc4)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C19H25N7O4S/c20-31(28,29)30-11-14-9-15(10-16(14)27)26-19-17(24-25-26)18(22-12-23-19)21-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,12,14-16,27H,4,7-11H2,(H2,20,28,29)(H,21,22,23)/t14-,15+,16-/m0/s1

Standard InChI Key:  VOUGYOLBJNTWOJ-XHSDSOJGSA-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: 447.52

Molecular Weight (Monoisotopic): 447.1689

AlogP: 0.80

#Rotatable Bonds: 9

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: 0.99

CX LogP: 0.74

CX LogD: 0.74

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.40

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