6-(1-(4-(trifluoromethyl)phenylsulfonyl)piperidin-4-ylamino)nicotinonitrile

ID: ALA4247500

Chembl Id: CHEMBL4247500

PubChem CID: 145983590

Max Phase: Preclinical

Molecular Formula: C18H17F3N4O2S

Molecular Weight: 410.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1

Standard InChI:  InChI=1S/C18H17F3N4O2S/c19-18(20,21)14-2-4-16(5-3-14)28(26,27)25-9-7-15(8-10-25)24-17-6-1-13(11-22)12-23-17/h1-6,12,15H,7-10H2,(H,23,24)

Standard InChI Key:  DNTZREPFMJCBAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4247500

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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: 410.42

Molecular Weight (Monoisotopic): 410.1024

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 86.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.70

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.84

Np Likeness Score: -2.29

References

1. Tawaraishi T, Sakauchi N, Hidaka K, Yoshikawa K, Okui T, Kuno H, Chisaki I, Aso K..  (2018)  Identification of a novel series of potent and selective CCR6 inhibitors as biological probes.,  28  (18): [PMID:30098865] [10.1016/j.bmcl.2018.07.042]

Source

Source(1):

• Scientific Literature