ID: ALA4857316

Max Phase: Preclinical

Molecular Formula: C28H22FN5O3S

Molecular Weight: 527.58

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12

Standard InChI:  InChI=1S/C28H22FN5O3S/c29-25-21(7-4-8-24(25)34-38(36,37)16-17-5-2-1-3-6-17)26(35)23-15-33-28-22(23)11-19(12-32-28)20-13-30-27(31-14-20)18-9-10-18/h1-8,11-15,18,34H,9-10,16H2,(H,32,33)

Standard InChI Key:  AFFJTSUEUAVTPG-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: 527.58

Molecular Weight (Monoisotopic): 527.1427

AlogP: 5.21

#Rotatable Bonds: 8

Polar Surface Area: 117.70

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: 2.29

CX LogP: 4.03

CX LogD: 4.01

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.14

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