ID: ALA4760919

Max Phase: Preclinical

Molecular Formula: C19H20ClN3O4S

Molecular Weight: 421.91

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@H](Cc3ccccc3)N2)c1O

Standard InChI:  InChI=1S/C19H20ClN3O4S/c1-11(2)28(26,27)17-13(20)8-9-14(16(17)24)21-19-22-15(18(25)23-19)10-12-6-4-3-5-7-12/h3-9,11,15,24H,10H2,1-2H3,(H2,21,22,23,25)/t15-/m0/s1

Standard InChI Key:  CKOYOYZZWAJOMZ-HNNXBMFYSA-N

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

Properties

Molecular Weight: 421.91

Molecular Weight (Monoisotopic): 421.0863

AlogP: 2.74

#Rotatable Bonds: 5

Polar Surface Area: 107.86

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.31

CX Basic pKa: 3.92

CX LogP: 3.56

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.68

References

1. Che J,Wang Z,Shen Z,Zhuang W,Ying H,Hu Y,Hu Y,Xie X,Dong X.  (2021)  Discovery of 1,5-Dihydro-4H-imidazol-4-one Derivatives as Potent, Selective Antagonists of CXC Chemokine Receptor 2.,  12  (5.0): [PMID:34055234] [10.1021/acsmedchemlett.1c00113]

Source

Source(1):

• Scientific Literature