ID: ALA5190183

Max Phase: Preclinical

Molecular Formula: C16H21N7O4S2

Molecular Weight: 439.52

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCCc4cccs4)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C16H21N7O4S2/c17-29(25,26)27-8-10-6-11(7-13(10)24)23-16-14(21-22-23)15(19-9-20-16)18-4-3-12-2-1-5-28-12/h1-2,5,9-11,13,24H,3-4,6-8H2,(H2,17,25,26)(H,18,19,20)/t10-,11+,13-/m0/s1

Standard InChI Key:  RFDHMTHFEKUKQV-LOWVWBTDSA-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: 439.52

Molecular Weight (Monoisotopic): 439.1096

AlogP: 0.47

#Rotatable Bonds: 8

Polar Surface Area: 158.14

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 0.98

CX LogP: 0.21

CX LogD: 0.21

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -1.21

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