ID: ALA5183004

Max Phase: Preclinical

Molecular Formula: C82H109ClN12O18S3

Molecular Weight: 1682.49

Representations

Canonical SMILES:  C[C@H](c1ccc(-c2cc(Cl)ccc2C(=O)NCCOCCOCCOCCOCCOCCOCCn2nnc3c2-c2ccccc2N(C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]4NC(=O)N[C@@H]42)Cc2ccccc2-3)cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1

Standard InChI:  InChI=1S/C82H109ClN12O18S3/c1-56(93(53-57-14-15-57)82-89-76(78(115-82)60-20-21-60)80(100)91-116(102,103)63-23-24-63)58-16-18-59(19-17-58)67-52-62(83)22-25-65(67)79(99)86-30-34-106-38-42-110-46-48-112-50-51-113-49-47-111-43-39-107-35-31-95-77-66-10-4-5-11-69(66)94(54-61-8-2-3-9-64(61)74(77)90-92-95)73(98)26-28-84-72(97)27-32-104-36-40-108-44-45-109-41-37-105-33-29-85-71(96)13-7-6-12-70-75-68(55-114-70)87-81(101)88-75/h2-5,8-11,16-19,22,25,52,56-57,60,63,68,70,75H,6-7,12-15,20-21,23-24,26-51,53-55H2,1H3,(H,84,97)(H,85,96)(H,86,99)(H,91,100)(H2,87,88,101)/t56-,68+,70+,75+/m1/s1

Standard InChI Key:  IDWTWJBKZIIMLK-KEFKFKIMSA-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: 1682.49

Molecular Weight (Monoisotopic): 1680.6833

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