ID: ALA5204898

Max Phase: Preclinical

Molecular Formula: C64H78ClN9O12S2

Molecular Weight: 1264.97

Representations

Canonical SMILES:  CCNC(=O)CCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(Cl)cc3-c3ccc([C@@H](C)N(CC4CC4)c4nc(C(=O)NS(=O)(=O)C5CC5)c(C5CC5)s4)cc3)c2-c2ccccc21

Standard InChI:  InChI=1S/C64H78ClN9O12S2/c1-3-66-56(75)24-25-57(76)73-42-48-8-4-5-9-51(48)58-60(53-10-6-7-11-55(53)73)74(71-69-58)27-29-82-31-33-84-35-37-86-39-38-85-36-34-83-32-30-81-28-26-67-62(77)52-23-20-49(65)40-54(52)46-16-14-45(15-17-46)43(2)72(41-44-12-13-44)64-68-59(61(87-64)47-18-19-47)63(78)70-88(79,80)50-21-22-50/h4-11,14-17,20,23,40,43-44,47,50H,3,12-13,18-19,21-22,24-39,41-42H2,1-2H3,(H,66,75)(H,67,77)(H,70,78)/t43-/m1/s1

Standard InChI Key:  LRGZLGGNFMCMMO-VZUYHUTRSA-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: 1264.97

Molecular Weight (Monoisotopic): 1263.4900

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