ID: ALA5193236

Max Phase: Preclinical

Molecular Formula: C26H33FN8O6S

Molecular Weight: 604.67

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)OCCF)CC5)c5ccccc54)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C26H33FN8O6S/c27-7-10-40-25(37)34-8-5-26(6-9-34)13-20(18-3-1-2-4-19(18)26)31-23-22-24(30-15-29-23)35(33-32-22)17-11-16(21(36)12-17)14-41-42(28,38)39/h1-4,15-17,20-21,36H,5-14H2,(H2,28,38,39)(H,29,30,31)/t16-,17+,20-,21-/m0/s1

Standard InChI Key:  RXSJIXNVHKQDSE-JWWGGVBKSA-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: 604.67

Molecular Weight (Monoisotopic): 604.2228

AlogP: 1.75

#Rotatable Bonds: 8

Polar Surface Area: 187.68

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.40

CX Basic pKa: 0.92

CX LogP: 0.43

CX LogD: 0.43

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.34

Np Likeness Score: -0.47

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