ID: ALA4872509

Max Phase: Preclinical

Molecular Formula: C28H21F2N3O3S

Molecular Weight: 517.56

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(F)ccc1-c1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)Cc4ccccc4)c3F)c2c1

Standard InChI:  InChI=1S/C28H21F2N3O3S/c1-17-12-20(29)10-11-21(17)19-13-23-24(15-32-28(23)31-14-19)27(34)22-8-5-9-25(26(22)30)33-37(35,36)16-18-6-3-2-4-7-18/h2-15,33H,16H2,1H3,(H,31,32)

Standard InChI Key:  GWAZNZRIDNEWIG-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: 517.56

Molecular Weight (Monoisotopic): 517.1272

AlogP: 5.99

#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: 2.32

CX LogP: 5.38

CX LogD: 5.35

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.25

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