ID: ALA5182186

Max Phase: Preclinical

Molecular Formula: C23H30N4O4S2

Molecular Weight: 490.65

Representations

Canonical SMILES:  COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C(C)(C)C)cc1

Standard InChI:  InChI=1S/C23H30N4O4S2/c1-15(2)13-18-25-19(20(32-18)33(29,30)26-22(28)31-6)17-9-7-16(8-10-17)14-27-12-11-24-21(27)23(3,4)5/h7-12,15H,13-14H2,1-6H3,(H,26,28)

Standard InChI Key:  JGKXAVJTPQOZET-UHFFFAOYSA-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: 490.65

Molecular Weight (Monoisotopic): 490.1708

AlogP: 4.60

#Rotatable Bonds: 7

Polar Surface Area: 103.18

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.57

CX Basic pKa: 6.67

CX LogP: 3.91

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.10

References

1. Gopalan G, Palo-Nieto C, Petersen NN, Hallberg M, Larhed M..  (2022)  Angiotensin II AT2 receptor ligands with phenylthiazole scaffolds.,  65  [PMID:35550979] [10.1016/j.bmc.2022.116790]

Source

Source(1):

• Scientific Literature