(2E)-2-(1H-indol-3-ylmethylene)-7-methoxy-tetralin-1-one

ID: ALA4764801

Chembl Id: CHEMBL4764801

PubChem CID: 162661702

Max Phase: Preclinical

Molecular Formula: C20H17NO2

Molecular Weight: 303.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)/C(=C/c1c[nH]c3ccccc13)CC2

Standard InChI:  InChI=1S/C20H17NO2/c1-23-16-9-8-13-6-7-14(20(22)18(13)11-16)10-15-12-21-19-5-3-2-4-17(15)19/h2-5,8-12,21H,6-7H2,1H3/b14-10+

Standard InChI Key:  JCRZCFPQUIDCRD-GXDHUFHOSA-N

Alternative Forms

1. Parent:

   

   ALA4764801

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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: 303.36

Molecular Weight (Monoisotopic): 303.1259

AlogP: 4.39

#Rotatable Bonds: 2

Polar Surface Area: 42.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -0.14

References

1. Selvaraj B,Nguyen UTT,Huh G,Nguyen DH,Mok IK,Lee H,Kang K,Bae AN,Kim DW,Lee JW.  (2020)  Synthesis and biological evaluation of chalcone derivatives as neuroprotective agents against glutamate-induced HT22 mouse hippocampal neuronal cell death.,  30  (22): [PMID:33022369] [10.1016/j.bmcl.2020.127597]

Source

Source(1):

• Scientific Literature