3-chloro-N-(4-ethyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-7-yl)propanamide

ID: ALA5203768

Chembl Id: CHEMBL5203768

PubChem CID: 102368149

Max Phase: Preclinical

Molecular Formula: C13H15ClN2O3

Molecular Weight: 282.73

Names and Identifiers

Canonical SMILES:  CCN1C(=O)COc2cc(NC(=O)CCCl)ccc21

Standard InChI:  InChI=1S/C13H15ClN2O3/c1-2-16-10-4-3-9(15-12(17)5-6-14)7-11(10)19-8-13(16)18/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)

Standard InChI Key:  KCJJAXXCBCVMMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203768

   3-chloro-N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)propanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 282.73

Molecular Weight (Monoisotopic): 282.0771

AlogP: 2.00

#Rotatable Bonds: 4

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.84

CX Basic pKa: ┄

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -1.90

References

1. Li X, Guo T, Feng Q, Bai T, Wu L, Liu Y, Zheng X, Jia J, Pei J, Wu S, Song Y, Zhang Y..  (2022)  Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs.,  228  [PMID:34902735] [10.1016/j.ejmech.2021.114035]

Source

Source(1):

• Scientific Literature