ID: ALA5190234

Max Phase: Preclinical

Molecular Formula: C76H124ClN7O27S2

Molecular Weight: 1667.44

Representations

Canonical SMILES:  C[C@H](c1ccc(-c2cc(Cl)ccc2C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCOCCOCCOCCOCCN=[N+]=[N-])cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1

Standard InChI:  InChI=1S/C76H124ClN7O27S2/c1-63(84(61-64-2-3-64)76-81-72(73(112-76)67-8-9-67)75(86)82-113(87,88)69-11-12-69)65-4-6-66(7-5-65)71-60-68(77)10-13-70(71)74(85)79-14-16-89-18-20-91-22-23-93-24-25-94-26-27-95-28-29-96-30-31-97-32-33-98-34-35-99-36-37-100-38-39-101-40-41-102-42-43-103-44-45-104-46-47-105-48-49-106-50-51-107-53-55-109-57-59-111-62-110-58-56-108-54-52-92-21-19-90-17-15-80-83-78/h4-7,10,13,60,63-64,67,69H,2-3,8-9,11-12,14-59,61-62H2,1H3,(H,79,85)(H,82,86)/t63-/m1/s1

Standard InChI Key:  PEWIBHKJSPHMGG-AFLCPGBUSA-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: 1667.44

Molecular Weight (Monoisotopic): 1665.7675

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Imaizumi T, Otsubo S, Maemoto M, Kobayashi A, Komai M, Takada H, Sakaida Y, Otsubo N..  (2022)  Discovery and mechanistic study of thiazole-4-acylsulfonamide derivatives as potent and orally active ChemR23 inhibitors with a long-acting effect in cynomolgus monkeys.,  56  [PMID:35063894] [10.1016/j.bmc.2021.116587]

Source

Source(1):

• Scientific Literature