N-(3-(3-(4-(2,3-dihydroxypropoxy)phenyl)-9H-pyrido[2,3-b]indole-6-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide

ID: ALA4779290

Chembl Id: CHEMBL4779290

PubChem CID: 161259910

Max Phase: Preclinical

Molecular Formula: C30H27F2N3O6S

Molecular Weight: 595.62

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H27F2N3O6S/c1-2-11-42(39,40)35-26-10-8-24(31)27(28(26)32)29(38)18-5-9-25-22(12-18)23-13-19(14-33-30(23)34-25)17-3-6-21(7-4-17)41-16-20(37)15-36/h3-10,12-14,20,35-37H,2,11,15-16H2,1H3,(H,33,34)

Standard InChI Key:  VCKNCUAAIHQVAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779290

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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: 595.62

Molecular Weight (Monoisotopic): 595.1589

AlogP: 4.78

#Rotatable Bonds: 11

Polar Surface Area: 141.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.87

CX Basic pKa: 0.62

CX LogP: 3.56

CX LogD: 3.55

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -0.87

References

1.  (2019)  Tricyclic protein kinase inhibitors for promoting liver regeneration or reducing or preventing hepatocyte death, 

2. 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(2):

• Scientific Literature
• Patent Bioactivity Data