N-(4-(6-amino-5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridin-3-yl)-3-fluorophenyl)cyclopropanesulfonamide

ID: ALA4855730

Chembl Id: CHEMBL4855730

PubChem CID: 122588288

Max Phase: Preclinical

Molecular Formula: C23H21FN4O3S

Molecular Weight: 452.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2F)cc1-c1ccc2c(c1)CCNC2=O

Standard InChI:  InChI=1S/C23H21FN4O3S/c24-21-11-16(28-32(30,31)17-3-4-17)2-6-18(21)15-10-20(22(25)27-12-15)13-1-5-19-14(9-13)7-8-26-23(19)29/h1-2,5-6,9-12,17,28H,3-4,7-8H2,(H2,25,27)(H,26,29)

Standard InChI Key:  AMSPDCMFNWWGOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4855730

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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: 452.51

Molecular Weight (Monoisotopic): 452.1318

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 114.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.31

CX Basic pKa: 5.85

CX LogP: 2.22

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.71

References

1.  (2020)  STK4 inhibitors for treatment of hematologic malignancies, 

Source

Source(1):

• Patent Bioactivity Data