ID: ALA4874545

Max Phase: Preclinical

Molecular Formula: C27H19ClFN3O3S

Molecular Weight: 519.99

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12

Standard InChI:  InChI=1S/C27H19ClFN3O3S/c28-20-11-9-18(10-12-20)19-13-22-23(15-31-27(22)30-14-19)26(33)21-7-4-8-24(25(21)29)32-36(34,35)16-17-5-2-1-3-6-17/h1-15,32H,16H2,(H,30,31)

Standard InChI Key:  YBTGZIGLXHMBAC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 519.99

Molecular Weight (Monoisotopic): 519.0820

AlogP: 6.20

#Rotatable Bonds: 7

Polar Surface Area: 91.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.57

CX Basic pKa: 2.31

CX LogP: 5.32

CX LogD: 5.30

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.27

References

1. Klövekorn P, Pfaffenrot B, Juchum M, Selig R, Albrecht W, Zender L, Laufer SA..  (2021)  From off-to on-target: New BRAF-inhibitor-template-derived compounds selectively targeting mitogen activated protein kinase kinase 4 (MKK4).,  210  [PMID:33199152] [10.1016/j.ejmech.2020.112963]

Source

Source(1):

• Scientific Literature