Methyl 4-(5-(morpholine-4-carbonyl)furan-2-yl)thiophene-3-carboxylate

ID: ALA4454723

Chembl Id: CHEMBL4454723

PubChem CID: 155524145

Max Phase: Preclinical

Molecular Formula: C15H15NO5S

Molecular Weight: 321.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cscc1-c1ccc(C(=O)N2CCOCC2)o1

Standard InChI:  InChI=1S/C15H15NO5S/c1-19-15(18)11-9-22-8-10(11)12-2-3-13(21-12)14(17)16-4-6-20-7-5-16/h2-3,8-9H,4-7H2,1H3

Standard InChI Key:  ABPLYGSLQBCCGB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454723

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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: 321.35

Molecular Weight (Monoisotopic): 321.0671

AlogP: 2.27

#Rotatable Bonds: 3

Polar Surface Area: 68.98

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.44

References

1. Hendrick AG, Müller I, Willems H, Leonard PM, Irving S, Davenport R, Ito T, Reeves J, Wright S, Allen V, Wilkinson S, Heffron H, Bazin R, Turney J, Mitchell PJ..  (2016)  Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6).,  59  (17): [PMID:27500412] [10.1021/acs.jmedchem.6b00869]

Source

Source(1):

• Scientific Literature