ID: ALA5188093

Max Phase: Preclinical

Molecular Formula: C24H32N8O4S

Molecular Weight: 528.64

Representations

Canonical SMILES:  CN1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12

Standard InChI:  InChI=1S/C24H32N8O4S/c1-31-8-6-24(7-9-31)12-19(17-4-2-3-5-18(17)24)28-22-21-23(27-14-26-22)32(30-29-21)16-10-15(20(33)11-16)13-36-37(25,34)35/h2-5,14-16,19-20,33H,6-13H2,1H3,(H2,25,34,35)(H,26,27,28)/t15-,16+,19-,20-/m0/s1

Standard InChI Key:  CSHUTMOBESIZLB-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: 528.64

Molecular Weight (Monoisotopic): 528.2267

AlogP: 1.27

#Rotatable Bonds: 6

Polar Surface Area: 161.38

Molecular Species: BASE

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.40

CX Basic pKa: 9.10

CX LogP: 0.38

CX LogD: -1.33

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -0.24

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