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

ID: ALA5171408

Chembl Id: CHEMBL5171408

PubChem CID: 168269186

Max Phase: Preclinical

Molecular Formula: C31H28F2N4O6S

Molecular Weight: 622.65

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H28F2N4O6S/c1-2-11-44(42,43)37-26-10-8-24(32)27(28(26)33)29(40)19-7-9-25-22(12-19)23-13-20(14-34-30(23)36-25)17-3-5-18(6-4-17)31(41)35-15-21(39)16-38/h3-10,12-14,21,37-39H,2,11,15-16H2,1H3,(H,34,36)(H,35,41)

Standard InChI Key:  RDPKLEDOEQEAHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171408

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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: 622.65

Molecular Weight (Monoisotopic): 622.1698

AlogP: 4.13

#Rotatable Bonds: 11

Polar Surface Area: 161.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.87

CX Basic pKa: 0.60

CX LogP: 2.79

CX LogD: 2.78

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -0.95

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