ID: ALA4850069

Max Phase: Preclinical

Molecular Formula: C23H19ClFN3O3S

Molecular Weight: 471.94

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1

Standard InChI:  InChI=1S/C23H19ClFN3O3S/c1-2-9-32(30,31)28-17-7-8-21(25)19(11-17)22(29)20-13-27-23-18(20)10-15(12-26-23)14-3-5-16(24)6-4-14/h3-8,10-13,28H,2,9H2,1H3,(H,26,27)

Standard InChI Key:  XEASUUCBCVHUOF-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: 471.94

Molecular Weight (Monoisotopic): 471.0820

AlogP: 5.41

#Rotatable Bonds: 7

Polar Surface Area: 91.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.61

CX Basic pKa: 2.31

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.56

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