ID: ALA5206633

Max Phase: Preclinical

Molecular Formula: C18H23N7O4S

Molecular Weight: 433.49

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCCc4ccccc4)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C18H23N7O4S/c19-30(27,28)29-10-13-8-14(9-15(13)26)25-18-16(23-24-25)17(21-11-22-18)20-7-6-12-4-2-1-3-5-12/h1-5,11,13-15,26H,6-10H2,(H2,19,27,28)(H,20,21,22)/t13-,14+,15-/m0/s1

Standard InChI Key:  FRVKNLCUOXIYII-ZNMIVQPWSA-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: 433.49

Molecular Weight (Monoisotopic): 433.1532

AlogP: 0.41

#Rotatable Bonds: 8

Polar Surface Area: 158.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 0.98

CX LogP: 0.29

CX LogD: 0.29

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.56

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