4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfinyl-phenyl)-1H-pyrrol-3-yl]-quinoline

ID: ALA88844

Chembl Id: CHEMBL88844

PubChem CID: 44323875

Max Phase: Preclinical

Molecular Formula: C26H19FN2OS

Molecular Weight: 426.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[S+]([O-])c1ccc(-c2cc(-c3ccnc4ccccc34)c(-c3ccc(F)cc3)[nH]2)cc1

Standard InChI:  InChI=1S/C26H19FN2OS/c1-31(30)20-12-8-17(9-13-20)25-16-23(26(29-25)18-6-10-19(27)11-7-18)21-14-15-28-24-5-3-2-4-22(21)24/h2-16,29H,1H3

Standard InChI Key:  ICGLLKHAGNAOKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA88844

   4-[2-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1H-pyrrol-3-yl]quinoline

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.52

Molecular Weight (Monoisotopic): 426.1202

AlogP: 6.44

#Rotatable Bonds: 4

Polar Surface Area: 51.74

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.19

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.55

References

1. de Laszlo SE, Visco D, Agarwal L, Chang L, Chin J, Croft G, Forsyth A, Fletcher D, Frantz B, Hacker C, Hanlon W, Harper C, Kostura M, Li B, Luell S, MacCoss M, Mantlo N, O'Neill EA, Orevillo C, Pang M, Parsons J, Rolando A, Sahly Y, Sidler K, O'Keefe SJ..  (1998)  Pyrroles and other heterocycles as inhibitors of p38 kinase.,  8  (19): [PMID:9873604] [10.1016/s0960-894x(98)00495-8]

Source

Source(1):

• Scientific Literature