ID: ALA3392605

Max Phase: Preclinical

Molecular Formula: C18H13ClFN3O3S

Molecular Weight: 405.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccccc1)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl

Standard InChI:  InChI=1S/C18H13ClFN3O3S/c19-14-10-21-18(27(25,26)11-12-6-4-5-9-15(12)20)23-16(14)17(24)22-13-7-2-1-3-8-13/h1-10H,11H2,(H,22,24)

Standard InChI Key:  LKAMURLWNABRRJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 405.84

Molecular Weight (Monoisotopic): 405.0350

AlogP: 3.50

#Rotatable Bonds: 5

Polar Surface Area: 89.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.93

CX Basic pKa:

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -2.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays