N-(4-fluorophenyl)-1-methyl-3-((methyl(3,4,5-trimethoxybenzyl)amino)methyl)-1H-indole-5-carboxamide

ID: ALA4531197

PubChem CID: 155546151

Max Phase: Preclinical

Molecular Formula: C28H30FN3O4

Molecular Weight: 491.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CN(C)Cc2cn(C)c3ccc(C(=O)Nc4ccc(F)cc4)cc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H30FN3O4/c1-31(15-18-12-25(34-3)27(36-5)26(13-18)35-4)16-20-17-32(2)24-11-6-19(14-23(20)24)28(33)30-22-9-7-21(29)8-10-22/h6-14,17H,15-16H2,1-5H3,(H,30,33)

Standard InChI Key:  RCHCNLZGZXBVPU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   26.8449   -3.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5615   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2709   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531197

   ---

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: 491.56

Molecular Weight (Monoisotopic): 491.2220

AlogP: 5.23

#Rotatable Bonds: 9

Polar Surface Area: 64.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.94

CX LogP: 4.72

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.26

References

1. Ostacolo C, Di Sarno V, Lauro G, Pepe G, Musella S, Ciaglia T, Vestuto V, Autore G, Bifulco G, Marzocco S, Campiglia P, Gomez-Monterrey IM, Bertamino A..  (2019)  Identification of an indol-based multi-target kinase inhibitor through phenotype screening and target fishing using inverse virtual screening approach.,  167  [PMID:30763817] [10.1016/j.ejmech.2019.01.066]

Source

Source(1):

• Scientific Literature