Isopropyl 2-(3-(4-Fluoronaphthalen-1-yl)thioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ID: ALA5083746

Chembl Id: CHEMBL5083746

PubChem CID: 166630109

Max Phase: Preclinical

Molecular Formula: C22H21FN2O2S2

Molecular Weight: 428.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)c1c(NC(=S)Nc2ccc(F)c3ccccc23)sc2c1CCC2

Standard InChI:  InChI=1S/C22H21FN2O2S2/c1-12(2)27-21(26)19-15-8-5-9-18(15)29-20(19)25-22(28)24-17-11-10-16(23)13-6-3-4-7-14(13)17/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H2,24,25,28)

Standard InChI Key:  DPIZCURGUHTZEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5083746

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 428.55

Molecular Weight (Monoisotopic): 428.1028

AlogP: 5.90

#Rotatable Bonds: 4

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.51

CX Basic pKa: ┄

CX LogP: 7.65

CX LogD: 7.65

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -2.17

References

1. Chen Z, Zhang L, Yang J, Zheng L, Hu F, Duan S, Nandakumar KS, Liu S, Yin H, Cheng K..  (2021)  Design, Synthesis, and Structure-Activity Relationship of N-Aryl-N'-(thiophen-2-yl)thiourea Derivatives as Novel and Specific Human TLR1/2 Agonists for Potential Cancer Immunotherapy.,  64  (11.0): [PMID:34029463] [10.1021/acs.jmedchem.0c02266]

Source

Source(1):

• Scientific Literature