Methyl(1-methoxy-1H-indol-3-yl)acetamidobenzoate

ID: ALA4792750

Chembl Id: CHEMBL4792750

PubChem CID: 141490321

Max Phase: Preclinical

Molecular Formula: C19H18N2O4

Molecular Weight: 338.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1NC(=O)Cc1cn(OC)c2ccccc12

Standard InChI:  InChI=1S/C19H18N2O4/c1-24-19(23)15-8-3-5-9-16(15)20-18(22)11-13-12-21(25-2)17-10-6-4-7-14(13)17/h3-10,12H,11H2,1-2H3,(H,20,22)

Standard InChI Key:  NGJMDRAYQMMCCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792750

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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: 338.36

Molecular Weight (Monoisotopic): 338.1267

AlogP: 2.67

#Rotatable Bonds: 5

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.68

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.59

References

1. Xu C,Xin Y,Chen M,Ba M,Guo Q,Zhu C,Guo Y,Shi J.  (2020)  Discovery, synthesis, and optimization of an N-alkoxy indolylacetamide against HIV-1 carrying NNRTI-resistant mutations from the Isatis indigotica root.,  189  [PMID:32004936] [10.1016/j.ejmech.2020.112071]

Source

Source(1):

• Scientific Literature