ID: ALA5202580

Max Phase: Preclinical

Molecular Formula: C43H58ClN7O10S2

Molecular Weight: 932.56

Representations

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

Standard InChI:  InChI=1S/C43H58ClN7O10S2/c1-30(51(29-31-2-3-31)43-48-39(40(62-43)34-8-9-34)42(53)49-63(54,55)36-11-12-36)32-4-6-33(7-5-32)38-28-35(44)10-13-37(38)41(52)46-14-16-56-18-20-58-22-24-60-26-27-61-25-23-59-21-19-57-17-15-47-50-45/h4-7,10,13,28,30-31,34,36H,2-3,8-9,11-12,14-27,29H2,1H3,(H,46,52)(H,49,53)/t30-/m1/s1

Standard InChI Key:  WGYQKUCNLSQDGY-SSEXGKCCSA-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: 932.56

Molecular Weight (Monoisotopic): 931.3375

AlogP: 6.68

#Rotatable Bonds: 32

Polar Surface Area: 212.61

Molecular Species: ACID

HBA: 14

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.22

CX Basic pKa: 0.32

CX LogP: 5.92

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.03

Np Likeness Score: -0.79

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