(R)-3-Chloro-N-(1-(2-fluorophenyl)ethyl)-6-(6-(methylsulfonyl)-pyridin-3-yl)quinolin-4-amine

ID: ALA4787433

Chembl Id: CHEMBL4787433

PubChem CID: 126530480

Max Phase: Preclinical

Molecular Formula: C23H19ClFN3O2S

Molecular Weight: 455.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(S(C)(=O)=O)nc3)cc12)c1ccccc1F

Standard InChI:  InChI=1S/C23H19ClFN3O2S/c1-14(17-5-3-4-6-20(17)25)28-23-18-11-15(7-9-21(18)26-13-19(23)24)16-8-10-22(27-12-16)31(2,29)30/h3-14H,1-2H3,(H,26,28)/t14-/m1/s1

Standard InChI Key:  GLHKTYUJPHIPSK-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA4787433

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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

Calculated Properties

Molecular Weight: 455.94

Molecular Weight (Monoisotopic): 455.0871

AlogP: 5.67

#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: 6.23

CX LogP: 4.36

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.48

References

1. Xiao HY,Li N,Duan JJ,Jiang B,Lu Z,Ngu K,Tino J,Kopcho LM,Lu H,Chen J,Tebben AJ,Sheriff S,Chang CY,Yanchunas J,Calambur D,Gao M,Shuster DJ,Susulic V,Xie JH,Guarino VR,Wu DR,Gregor KR,Goldstine CB,Hynes J,Macor JE,Salter-Cid L,Burke JR,Shaw PJ,Dhar TGM.  (2020)  Biologic-like In Vivo Efficacy with Small Molecule Inhibitors of TNFα Identified Using Scaffold Hopping and Structure-Based Drug Design Approaches.,  63  (23): [PMID:33261314] [10.1021/acs.jmedchem.0c01732]

Source

Source(1):

• Scientific Literature