ID: ALA5205106

Max Phase: Preclinical

Molecular Formula: C26H36N4O4S2

Molecular Weight: 532.73

Representations

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

Standard InChI:  InChI=1S/C26H36N4O4S2/c1-7-8-15-34-25(31)29-36(32,33)23-22(28-21(35-23)16-18(2)3)20-11-9-19(10-12-20)17-30-14-13-27-24(30)26(4,5)6/h9-14,18H,7-8,15-17H2,1-6H3,(H,29,31)

Standard InChI Key:  GMTPJPRHGWVSLP-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: 532.73

Molecular Weight (Monoisotopic): 532.2178

AlogP: 5.77

#Rotatable Bonds: 10

Polar Surface Area: 103.18

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.56

CX Basic pKa: 6.67

CX LogP: 5.23

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.01

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