ID: ALA5177755

Max Phase: Preclinical

Molecular Formula: C25H32N8O6S

Molecular Weight: 572.65

Representations

Canonical SMILES:  COC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12

Standard InChI:  InChI=1S/C25H32N8O6S/c1-38-24(35)32-8-6-25(7-9-32)12-19(17-4-2-3-5-18(17)25)29-22-21-23(28-14-27-22)33(31-30-21)16-10-15(20(34)11-16)13-39-40(26,36)37/h2-5,14-16,19-20,34H,6-13H2,1H3,(H2,26,36,37)(H,27,28,29)/t15-,16+,19-,20-/m0/s1

Standard InChI Key:  FRCOPIZAOPFHPW-JSJNYSNDSA-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: 572.65

Molecular Weight (Monoisotopic): 572.2166

AlogP: 1.41

#Rotatable Bonds: 6

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: 0.23

CX LogD: 0.23

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: -0.41

References

1. Liang Q, Liu M, Li J, Tong R, Hu Y, Bai L, Shi J..  (2022)  NAE modulators: A potential therapy for gastric carcinoma.,  231  [PMID:35131538] [10.1016/j.ejmech.2022.114156]

2. 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