ID: ALA4868537

Max Phase: Preclinical

Molecular Formula: C29H21ClFN3O5S

Molecular Weight: 578.02

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cc4c(cc3Cl)OCCO4)cc12

Standard InChI:  InChI=1S/C29H21ClFN3O5S/c30-23-13-26-25(38-9-10-39-26)12-20(23)18-11-21-22(15-33-29(21)32-14-18)28(35)19-7-4-8-24(27(19)31)34-40(36,37)16-17-5-2-1-3-6-17/h1-8,11-15,34H,9-10,16H2,(H,32,33)

Standard InChI Key:  MATCUWKEZMKGMP-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: 578.02

Molecular Weight (Monoisotopic): 577.0874

AlogP: 5.97

#Rotatable Bonds: 7

Polar Surface Area: 110.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.57

CX Basic pKa: 1.41

CX LogP: 4.84

CX LogD: 4.81

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.11

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