ID: ALA5281745

Max Phase: Preclinical

Molecular Formula: C21H20F6N8O2S

Molecular Weight: 562.50

Representations

Canonical SMILES:  O=C(Cn1cnc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO

Standard InChI:  InChI=1S/C21H20F6N8O2S/c22-20(23,24)18-28-5-12(6-29-18)15-17(38-19(31-15)21(25,26)27)33-3-4-35(13(7-33)9-36)14(37)8-34-10-30-16(32-34)11-1-2-11/h5-6,10-11,13,36H,1-4,7-9H2/t13-/m0/s1

Standard InChI Key:  DAFKTUHZZXUBLN-ZDUSSCGKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 562.50

Molecular Weight (Monoisotopic): 562.1334

AlogP: 2.82

#Rotatable Bonds: 6

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.97

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.46

Np Likeness Score: -1.11

References

1. Meyer EA, Äänismaa P, Ertel EA, Hühn E, Strasser DS, Rey M, Murphy MJ, Martinic MM, Pouzol L, Froidevaux S, Keller MP, Caroff E..  (2023)  Discovery of Clinical Candidate ACT-777991, a Potent CXCR3 Antagonist for Antigen-Driven and Inflammatory Pathologies.,  66  (6): [PMID:36883854] [10.1021/acs.jmedchem.3c00074]

Source

Source(1):

• Scientific Literature