ID: ALA4248984

Max Phase: Preclinical

Molecular Formula: C19H24N2O4S

Molecular Weight: 376.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1

Standard InChI:  InChI=1S/C19H24N2O4S/c1-24-17-5-3-15(4-6-17)20-16-11-13-21(14-12-16)26(22,23)19-9-7-18(25-2)8-10-19/h3-10,16,20H,11-14H2,1-2H3

Standard InChI Key:  IGNIFYDVEPNYFP-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: 376.48

Molecular Weight (Monoisotopic): 376.1457

AlogP: 2.97

#Rotatable Bonds: 6

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.76

CX LogP: 1.99

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.84

Np Likeness Score: -1.43

References

1. Tawaraishi T, Sakauchi N, Hidaka K, Yoshikawa K, Okui T, Kuno H, Chisaki I, Aso K..  (2018)  Identification of a novel series of potent and selective CCR6 inhibitors as biological probes.,  28  (18): [PMID:30098865] [10.1016/j.bmcl.2018.07.042]

Source

Source(1):

• Scientific Literature