N-(3-(5-(4-(2,3-dihydroxypropoxy)phenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide

ID: ALA5197540

Chembl Id: CHEMBL5197540

PubChem CID: 146302415

Max Phase: Preclinical

Molecular Formula: C26H25F2N3O6S

Molecular Weight: 545.56

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCC(O)CO)cc4)cc23)c1F

Standard InChI:  InChI=1S/C26H25F2N3O6S/c1-2-9-38(35,36)31-22-8-7-21(27)23(24(22)28)25(34)20-12-30-26-19(20)10-16(11-29-26)15-3-5-18(6-4-15)37-14-17(33)13-32/h3-8,10-12,17,31-33H,2,9,13-14H2,1H3,(H,29,30)

Standard InChI Key:  LWXVIWADWPZSNR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197540

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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: 545.56

Molecular Weight (Monoisotopic): 545.1432

AlogP: 3.62

#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: 2.32

CX LogP: 2.54

CX LogD: 2.53

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.92

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