ID: ALA5207989

Max Phase: Preclinical

Molecular Formula: C15H19N7O5S

Molecular Weight: 409.43

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCc4ccco4)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C15H19N7O5S/c16-28(24,25)27-7-9-4-10(5-12(9)23)22-15-13(20-21-22)14(18-8-19-15)17-6-11-2-1-3-26-11/h1-3,8-10,12,23H,4-7H2,(H2,16,24,25)(H,17,18,19)/t9-,10+,12-/m0/s1

Standard InChI Key:  IZPAOFVHNJWLSN-UMNHJUIQSA-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: 409.43

Molecular Weight (Monoisotopic): 409.1168

AlogP: -0.04

#Rotatable Bonds: 7

Polar Surface Area: 171.28

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 0.93

CX LogP: -0.93

CX LogD: -0.93

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.86

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