ID: ALA4242040

Max Phase: Preclinical

Molecular Formula: C25H22F3N3O2S

Molecular Weight: 485.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cc1

Standard InChI:  InChI=1S/C25H22F3N3O2S/c26-25(27,28)20-7-14-24(30-16-20)31-21-8-12-23(13-9-21)34(32,33)22-10-5-19(6-11-22)18-3-1-17(15-29)2-4-18/h1-7,10-11,14,16,21,23H,8-9,12-13H2,(H,30,31)/t21-,23-

Standard InChI Key:  BPDIMDLGVOTPHU-AFARHQOCSA-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: 485.53

Molecular Weight (Monoisotopic): 485.1385

AlogP: 5.84

#Rotatable Bonds: 5

Polar Surface Area: 82.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.43

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.61

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