ID: ALA5201980

Max Phase: Preclinical

Molecular Formula: C21H25N5O4S

Molecular Weight: 443.53

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2ncc3c(N[C@H]4CCc5ccccc54)ccnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C21H25N5O4S/c22-31(28,29)30-12-14-9-15(10-20(14)27)26-21-17(11-24-26)19(7-8-23-21)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,11,14-15,18,20,27H,5-6,9-10,12H2,(H,23,25)(H2,22,28,29)/t14-,15+,18-,20-/m0/s1

Standard InChI Key:  LJIXMZKFSNKBMF-ZDUSMZPESA-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: 443.53

Molecular Weight (Monoisotopic): 443.1627

AlogP: 2.06

#Rotatable Bonds: 6

Polar Surface Area: 132.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.40

CX Basic pKa: 2.90

CX LogP: 0.66

CX LogD: 0.66

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -0.47

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