ID: ALA4250576

Max Phase: Preclinical

Molecular Formula: C29H26N4O2S

Molecular Weight: 494.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4cccc(-c5ccccc5)c4)cc3)CC2)nc1

Standard InChI:  InChI=1S/C29H26N4O2S/c30-20-22-9-14-29(31-21-22)32-27-15-17-33(18-16-27)36(34,35)28-12-10-24(11-13-28)26-8-4-7-25(19-26)23-5-2-1-3-6-23/h1-14,19,21,27H,15-18H2,(H,31,32)

Standard InChI Key:  GGRKZFQCAAKWBX-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: 494.62

Molecular Weight (Monoisotopic): 494.1776

AlogP: 5.55

#Rotatable Bonds: 6

Polar Surface Area: 86.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.70

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.65

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