ID: ALA5197178

Max Phase: Preclinical

Molecular Formula: C22H29N7O6S

Molecular Weight: 519.58

Representations

Canonical SMILES:  COCCO[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2c1nnn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1

Standard InChI:  InChI=1S/C22H29N7O6S/c1-33-6-7-34-18-9-13-4-2-3-5-16(13)19(18)26-21-20-22(25-12-24-21)29(28-27-20)15-8-14(17(30)10-15)11-35-36(23,31)32/h2-5,12,14-15,17-19,30H,6-11H2,1H3,(H2,23,31,32)(H,24,25,26)/t14-,15+,17-,18-,19+/m0/s1

Standard InChI Key:  NNCHFJOACARWTJ-HAYURNKSSA-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: 519.58

Molecular Weight (Monoisotopic): 519.1900

AlogP: 0.49

#Rotatable Bonds: 10

Polar Surface Area: 176.60

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.40

CX Basic pKa: 0.85

CX LogP: 0.07

CX LogD: 0.07

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.32

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