4-(6-(2,6-difluoro-3-(propylsulfonamido)benzoyl)-9H-pyrido[2,3-b]indol-3-yl)-N-(2,3-dihydroxypropyl)benzenesulfonamide

ID: ALA5198020

Chembl Id: CHEMBL5198020

PubChem CID: 168289029

Max Phase: Preclinical

Molecular Formula: C30H28F2N4O7S2

Molecular Weight: 658.71

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(S(=O)(=O)NCC(O)CO)cc5)cc4c3c2)c1F

Standard InChI:  InChI=1S/C30H28F2N4O7S2/c1-2-11-44(40,41)36-26-10-8-24(31)27(28(26)32)29(39)18-5-9-25-22(12-18)23-13-19(14-33-30(23)35-25)17-3-6-21(7-4-17)45(42,43)34-15-20(38)16-37/h3-10,12-14,20,34,36-38H,2,11,15-16H2,1H3,(H,33,35)

Standard InChI Key:  RWEJVYFFPBXKMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198020

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 658.71

Molecular Weight (Monoisotopic): 658.1367

AlogP: 3.68

#Rotatable Bonds: 12

Polar Surface Area: 178.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.85

CX Basic pKa: 0.58

CX LogP: 2.55

CX LogD: 2.53

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -1.07

References

1. Juchum M, Pfaffenrot B, Klövekorn P, Selig R, Albrecht W, Zender L, Laufer SA..  (2022)  Scaffold modified Vemurafenib analogues as highly selective mitogen activated protein kinase kinase 4 (MKK4) inhibitors.,  240  [PMID:35868124] [10.1016/j.ejmech.2022.114584]

Source

Source(1):

• Scientific Literature