ID: ALA5197934

Max Phase: Preclinical

Molecular Formula: C19H24FN5O4S

Molecular Weight: 437.50

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc(N[C@H]3CCc4ccccc43)c2F)C[C@@H]1O

Standard InChI:  InChI=1S/C19H24FN5O4S/c20-17-18(24-13-7-12(16(26)8-13)9-29-30(21,27)28)22-10-23-19(17)25-15-6-5-11-3-1-2-4-14(11)15/h1-4,10,12-13,15-16,26H,5-9H2,(H2,21,27,28)(H2,22,23,24,25)/t12-,13+,15-,16-/m0/s1

Standard InChI Key:  RCFBEFLWLRKPSK-XRGAULLZSA-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: 437.50

Molecular Weight (Monoisotopic): 437.1533

AlogP: 1.49

#Rotatable Bonds: 7

Polar Surface Area: 139.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.40

CX Basic pKa: 4.88

CX LogP: 0.94

CX LogD: 0.94

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -0.29

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