ID: ALA5206263

Max Phase: Preclinical

Molecular Formula: C17H23N7O6S

Molecular Weight: 453.48

Representations

Canonical SMILES:  COC(=O)[C@H]1C=C[C@@H](Nc2ncnc3c2nnn3[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)C1

Standard InChI:  InChI=1S/C17H23N7O6S/c1-29-17(26)9-2-3-11(4-9)21-15-14-16(20-8-19-15)24(23-22-14)12-5-10(13(25)6-12)7-30-31(18,27)28/h2-3,8-13,25H,4-7H2,1H3,(H2,18,27,28)(H,19,20,21)/t9-,10-,11+,12+,13-/m0/s1

Standard InChI Key:  VARKRXJNUKYOEA-YYHQMBLXSA-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: 453.48

Molecular Weight (Monoisotopic): 453.1431

AlogP: -0.72

#Rotatable Bonds: 7

Polar Surface Area: 184.44

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 0.92

CX LogP: -1.20

CX LogD: -1.20

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.15

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