4-chloro-5-(4-fluoro-2-methylphenylamino)-6-(4-(4-fluorophenyl)piperidine-1-carbonyl)pyridine-3-sulfonimidamide

ID: ALA4792862

Chembl Id: CHEMBL4792862

PubChem CID: 162670755

Max Phase: Preclinical

Molecular Formula: C24H24ClF2N5O2S

Molecular Weight: 520.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)ncc(S(=N)(N)=O)c1Cl

Standard InChI:  InChI=1S/C24H24ClF2N5O2S/c1-14-12-18(27)6-7-19(14)31-22-21(25)20(35(28,29)34)13-30-23(22)24(33)32-10-8-16(9-11-32)15-2-4-17(26)5-3-15/h2-7,12-13,16,31H,8-11H2,1H3,(H3,28,29,34)

Standard InChI Key:  VYFTZJLWNYFYDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792862

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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: 520.00

Molecular Weight (Monoisotopic): 519.1307

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 112.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.51

References

1. Mäder P,Kattner L.  (2020)  Sulfoximines as Rising Stars in Modern Drug Discovery? Current Status and Perspective on an Emerging Functional Group in Medicinal Chemistry.,  63  (23.0): [PMID:32870008] [10.1021/acs.jmedchem.0c00960]

Source

Source(1):

• Scientific Literature