ID: ALA5204244

Max Phase: Preclinical

Molecular Formula: C21H20N2O5S

Molecular Weight: 412.47

Representations

Canonical SMILES:  CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(C(=O)OCC)[nH]2)C1=O

Standard InChI:  InChI=1S/C21H20N2O5S/c1-3-27-20(25)15-11-10-14(22-15)12-16-18(24)17(21(26)28-4-2)19(29-16)23-13-8-6-5-7-9-13/h5-12,22-23H,3-4H2,1-2H3/b16-12-

Standard InChI Key:  DLOVKJDJQHUCOZ-VBKFSLOCSA-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: 412.47

Molecular Weight (Monoisotopic): 412.1093

AlogP: 3.74

#Rotatable Bonds: 7

Polar Surface Area: 97.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.87

CX Basic pKa:

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.64

References

1. Hwang J, Qiu X, Borgelt L, Haacke N, Kanis L, Petroulia S, Gasper R, Schiller D, Lampe P, Sievers S, Imig J, Wu P..  (2022)  Synthesis and evaluation of RNase L-binding 2-aminothiophenes as anticancer agents.,  58  [PMID:35152173] [10.1016/j.bmc.2022.116653]

Source

Source(1):

• Scientific Literature