N-((trans)-4-(4-(pyridin-4-yl)phenylsulfonyl)cyclohexyl)-5-(trifluoromethyl)pyridin-2-amine

ID: ALA4251268

Chembl Id: CHEMBL4251268

PubChem CID: 145984356

Max Phase: Preclinical

Molecular Formula: C23H22F3N3O2S

Molecular Weight: 461.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc(-c2ccncc2)cc1)[C@H]1CC[C@H](Nc2ccc(C(F)(F)F)cn2)CC1

Standard InChI:  InChI=1S/C23H22F3N3O2S/c24-23(25,26)18-3-10-22(28-15-18)29-19-4-8-21(9-5-19)32(30,31)20-6-1-16(2-7-20)17-11-13-27-14-12-17/h1-3,6-7,10-15,19,21H,4-5,8-9H2,(H,28,29)/t19-,21-

Standard InChI Key:  HKZHEMPZBMPOMP-XUTJKUGGSA-N

Alternative Forms

1. Parent:

   

   ALA4251268

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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: 461.51

Molecular Weight (Monoisotopic): 461.1385

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.76

CX LogP: 4.18

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.49

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