N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-ethyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxamide

ID: ALA3798598

Chembl Id: CHEMBL3798598

PubChem CID: 127047601

Max Phase: Preclinical

Molecular Formula: C16H18N4O2S

Molecular Weight: 330.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCOc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21

Standard InChI:  InChI=1S/C16H18N4O2S/c1-2-20-7-8-22-13-6-5-11(9-12(13)20)14(21)17-16-19-18-15(23-16)10-3-4-10/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,19,21)

Standard InChI Key:  HLWKISDEYFIAEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798598

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 330.41

Molecular Weight (Monoisotopic): 330.1150

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: 0.90

CX LogP: 2.56

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -2.21

References

1. Lee EC, Futatsugi K, Arcari JT, Bahnck K, Coffey SB, Derksen DR, Kalgutkar AS, Loria PM, Sharma R..  (2016)  Optimization of amide-based EP3 receptor antagonists.,  26  (11): [PMID:27107947] [10.1016/j.bmcl.2016.04.009]

Source

Source(1):

• Scientific Literature