ID: ALA5208466

Max Phase: Preclinical

Molecular Formula: C97H115ClN12O20S2

Molecular Weight: 1868.64

Representations

Canonical SMILES:  C[C@H](c1ccc(-c2cc(Cl)ccc2C(=O)NCCOCCOCCOCCOCCOCCOCCn2nnc3c2-c2ccccc2N(C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc(C(=O)[O-])c(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c2)Cc2ccccc2-3)cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1

Standard InChI:  InChI=1S/C97H115ClN12O20S2/c1-64(108(62-65-14-15-65)97-102-90(92(131-97)68-20-21-68)95(115)104-132(118,119)74-26-27-74)66-16-18-67(19-17-66)81-59-71(98)23-29-76(81)94(114)101-36-40-122-44-48-126-52-54-128-56-57-129-55-53-127-49-45-123-41-37-110-91-78-12-8-9-13-83(78)109(63-70-10-6-7-11-75(70)89(91)103-105-110)87(112)32-34-99-86(111)33-38-120-42-46-124-50-51-125-47-43-121-39-35-100-93(113)69-22-28-77(96(116)117)82(58-69)88-79-30-24-72(106(2)3)60-84(79)130-85-61-73(107(4)5)25-31-80(85)88/h6-13,16-19,22-25,28-31,58-61,64-65,68,74H,14-15,20-21,26-27,32-57,62-63H2,1-5H3,(H4-,99,100,101,104,111,113,114,115,116,117)/t64-/m1/s1

Standard InChI Key:  FUYZHKSOXJPOEB-YBWOAVOSSA-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: 1868.64

Molecular Weight (Monoisotopic): 1866.7481

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