(-)-(S)-1-(5-(4,5-diphenyl-1H-imidazol-2-ylsulfinyl)pentyl)-3,5-dimethyl-1H-pyrazole

ID: ALA5267175

Chembl Id: CHEMBL5267175

Max Phase: Preclinical

Molecular Formula: C25H28N4OS

Molecular Weight: 432.59

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(CCCCC[S@+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1

Standard InChI:  InChI=1S/C25H28N4OS/c1-19-18-20(2)29(28-19)16-10-5-11-17-31(30)25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27)/t31-/m0/s1

Standard InChI Key:  POQMHHDKXWTFHB-HKBQPEDESA-N

Alternative Forms

1. Parent:

   

   ALA5267175

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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

Calculated Properties

Molecular Weight: 432.59

Molecular Weight (Monoisotopic): 432.1984

AlogP: 5.54

#Rotatable Bonds: 9

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.91

CX Basic pKa: 3.50

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -1.20

References

1. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source

Source(1):

• Scientific Literature