ID: ALA4864124

Max Phase: Preclinical

Molecular Formula: C28H21ClFN3O4S

Molecular Weight: 550.01

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)c(Cl)c1

Standard InChI:  InChI=1S/C28H21ClFN3O4S/c1-37-19-10-11-20(24(29)13-19)18-12-22-23(15-32-28(22)31-14-18)27(34)21-8-5-9-25(26(21)30)33-38(35,36)16-17-6-3-2-4-7-17/h2-15,33H,16H2,1H3,(H,31,32)

Standard InChI Key:  LQELWGSNUSSUPG-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: 550.01

Molecular Weight (Monoisotopic): 549.0925

AlogP: 6.20

#Rotatable Bonds: 8

Polar Surface Area: 101.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.57

CX Basic pKa: 1.43

CX LogP: 5.17

CX LogD: 5.14

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -1.20

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