2-(4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl)-2-oxo-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)acetamide

ID: ALA4531810

Chembl Id: CHEMBL4531810

PubChem CID: 57606456

Max Phase: Preclinical

Molecular Formula: C20H19FN4O5

Molecular Weight: 414.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCN(C(=O)C(=O)Nc3ccc4[nH]c(=O)oc4c3)CC2)cc1F

Standard InChI:  InChI=1S/C20H19FN4O5/c1-29-16-5-3-13(11-14(16)21)24-6-8-25(9-7-24)19(27)18(26)22-12-2-4-15-17(10-12)30-20(28)23-15/h2-5,10-11H,6-9H2,1H3,(H,22,26)(H,23,28)

Standard InChI Key:  FUAUVBGLWYJUJT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4531810

   2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

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: 414.39

Molecular Weight (Monoisotopic): 414.1339

AlogP: 1.56

#Rotatable Bonds: 3

Polar Surface Area: 107.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.51

CX Basic pKa: 2.17

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.78

References

1. Anan K, Masui M, Tazawa A, Tomida M, Haga Y, Kume M, Yamamoto S, Shinohara S, Tsuji H, Shimada S, Yagi S, Hasebe N, Kai H..  (2019)  Discovery of NR2B-selective antagonists via scaffold hopping and pharmacokinetic profile optimization.,  29  (9): [PMID:30833109] [10.1016/j.bmcl.2019.02.017]

Source

Source(1):

• Scientific Literature