(S)-4-(cyclopropanesulfonamido)-N-(2-methoxyethyl)-4-(5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl)butanamide

ID: ALA4535556

Chembl Id: CHEMBL4535556

PubChem CID: 134358044

Max Phase: Preclinical

Molecular Formula: C19H26N4O6S

Molecular Weight: 438.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNC(=O)CC[C@H](NS(=O)(=O)C1CC1)c1nnc(-c2ccccc2OC)o1

Standard InChI:  InChI=1S/C19H26N4O6S/c1-27-12-11-20-17(24)10-9-15(23-30(25,26)13-7-8-13)19-22-21-18(29-19)14-5-3-4-6-16(14)28-2/h3-6,13,15,23H,7-12H2,1-2H3,(H,20,24)/t15-/m0/s1

Standard InChI Key:  FYAJXXVCAGXKAN-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4535556

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.51

Molecular Weight (Monoisotopic): 438.1573

AlogP: 1.41

#Rotatable Bonds: 12

Polar Surface Area: 132.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.77

CX Basic pKa: ┄

CX LogP: -0.31

CX LogD: -0.33

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.29

References

1. Wang T, Wu X, Guo C, Zhang K, Xu J, Li Z, Jiang S..  (2019)  Development of Inhibitors of the Programmed Cell Death-1/Programmed Cell Death-Ligand 1 Signaling Pathway.,  62  (4): [PMID:30247903] [10.1021/acs.jmedchem.8b00990]

Source

Source(1):

• Scientific Literature