ethyl 3-(2,4-dichlorobenzyl)-2-oxoindoline-3-carboxylate

ID: ALA4644318

Chembl Id: CHEMBL4644318

PubChem CID: 16210741

Max Phase: Preclinical

Molecular Formula: C18H15Cl2NO3

Molecular Weight: 364.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(Cc2ccc(Cl)cc2Cl)C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C18H15Cl2NO3/c1-2-24-17(23)18(10-11-7-8-12(19)9-14(11)20)13-5-3-4-6-15(13)21-16(18)22/h3-9H,2,10H2,1H3,(H,21,22)

Standard InChI Key:  DWBPCKNPUQQHND-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4644318

   ethyl 3-[(2,4-dichlorophenyl)methyl]-2-oxo-1H-indole-3-carboxylate

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: 364.23

Molecular Weight (Monoisotopic): 363.0429

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.76

CX Basic pKa: ┄

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.35

References

1. Weng Z, Xu G, Chen D, Yang Y, Song G, Shen W, Zhang S, Wang L, Yang W, Zuo Z..  (2020)  Discovery of a potent and selective adenylyl cyclase type 8 agonist by docking-based virtual screening.,  30  (2): [PMID:31776060] [10.1016/j.bmcl.2019.126823]

2. Xu G,Yang Y,Yang Y,Song G,Li S,Zhang J,Yang W,Wang LL,Weng Z,Zuo Z.  (2020)  The discovery, design and synthesis of potent agonists of adenylyl cyclase type 2 by virtual screening combining biological evaluation.,  191  [PMID:32105982] [10.1016/j.ejmech.2020.112115]

Source

Source(1):

• Scientific Literature