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

ID: ALA4742094

Chembl Id: CHEMBL4742094

PubChem CID: 162647161

Max Phase: Preclinical

Molecular Formula: C27H29ClF2N6O3S

Molecular Weight: 591.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)N=S(N)(=O)c1cnc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c(Nc2ccc(F)cc2C)c1Cl

Standard InChI:  InChI=1S/C27H29ClF2N6O3S/c1-3-32-27(38)35-40(31,39)22-15-33-25(24(23(22)28)34-21-9-8-20(30)14-16(21)2)26(37)36-12-10-18(11-13-36)17-4-6-19(29)7-5-17/h4-9,14-15,18,34H,3,10-13H2,1-2H3,(H3,31,32,35,38,39)

Standard InChI Key:  NTOFCNYYLDADDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4742094

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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: 591.08

Molecular Weight (Monoisotopic): 590.1678

AlogP: 5.52

#Rotatable Bonds: 6

Polar Surface Area: 129.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.16

CX Basic pKa: ┄

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -1.46

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