(4-(4-fluorophenyl)benzo[b]thiophen-2-yl)(morpholino)methanone

ID: ALA4445751

Chembl Id: CHEMBL4445751

PubChem CID: 129160740

Max Phase: Preclinical

Molecular Formula: C19H16FNO2S

Molecular Weight: 341.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc2c(-c3ccc(F)cc3)cccc2s1)N1CCOCC1

Standard InChI:  InChI=1S/C19H16FNO2S/c20-14-6-4-13(5-7-14)15-2-1-3-17-16(15)12-18(24-17)19(22)21-8-10-23-11-9-21/h1-7,12H,8-11H2

Standard InChI Key:  JJHSPFJYDJOPFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4445751

   ---

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: 341.41

Molecular Weight (Monoisotopic): 341.0886

AlogP: 4.18

#Rotatable Bonds: 2

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.88

References

1. Zhuang C, Chen F..  (2020)  Small-Molecule Inhibitors of Necroptosis: Current Status and Perspectives.,  63  (4): [PMID:31622096] [10.1021/acs.jmedchem.9b01317]

2. Shi K, Zhang J, Zhou E, Wang J, Wang Y..  (2022)  Small-Molecule Receptor-Interacting Protein 1 (RIP1) Inhibitors as Therapeutic Agents for Multifaceted Diseases: Current Medicinal Chemistry Insights and Emerging Opportunities.,  65  (22.0): [PMID:36346971] [10.1021/acs.jmedchem.2c01518]

Source

Source(1):

• Scientific Literature