ID: ALA4638260

Max Phase: Preclinical

Molecular Formula: C23H20ClFN4O4S

Molecular Weight: 502.96

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C(=N\NC(=O)CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C23H20ClFN4O4S/c1-15(16-9-11-18(25)12-10-16)27-28-22(30)14-26-23(31)17-5-4-6-19(13-17)34(32,33)29-21-8-3-2-7-20(21)24/h2-13,29H,14H2,1H3,(H,26,31)(H,28,30)/b27-15+

Standard InChI Key:  OYSVLEVFPRQYGD-JFLMPSFJSA-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: 502.96

Molecular Weight (Monoisotopic): 502.0878

AlogP: 3.55

#Rotatable Bonds: 8

Polar Surface Area: 116.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.78

CX Basic pKa: 0.60

CX LogP: 2.94

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -2.26

References

1. Zhao C, Rakesh KP, Ravidar L, Fang WY, Qin HL..  (2019)  Pharmaceutical and medicinal significance of sulfur (S^VI)-Containing motifs for drug discovery: A critical review.,  162  [PMID:30496988] [10.1016/j.ejmech.2018.11.017]

Source

Source(1):

• Scientific Literature