4-(6-amino-5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridin-3-yl)-N-cyclopropyl-3-isopropoxy-N-methylbenzenesulfonamide

ID: ALA4865543

PubChem CID: 122588185

Max Phase: Preclinical

Molecular Formula: C27H30N4O4S

Molecular Weight: 506.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(S(=O)(=O)N(C)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1

Standard InChI:  InChI=1S/C27H30N4O4S/c1-16(2)35-25-14-21(36(33,34)31(3)20-5-6-20)7-9-22(25)19-13-24(26(28)30-15-19)17-4-8-23-18(12-17)10-11-29-27(23)32/h4,7-9,12-16,20H,5-6,10-11H2,1-3H3,(H2,28,30)(H,29,32)

Standard InChI Key:  JOMSPKFTPGVHPJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4865543

   ---

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: 506.63

Molecular Weight (Monoisotopic): 506.1988

AlogP: 3.85

#Rotatable Bonds: 7

Polar Surface Area: 114.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.84

CX LogP: 3.06

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -0.76

References

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

Source

Source(1):

• Patent Bioactivity Data