N-((3-(((2-([1,1'-biphenyl]-4-yl)ethyl)amino)methyl)-1-methyl-1H-indol-5-yl)methyl)-4-fluoroaniline

ID: ALA4538058

PubChem CID: 155549199

Max Phase: Preclinical

Molecular Formula: C31H30FN3

Molecular Weight: 463.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(CNCCc2ccc(-c3ccccc3)cc2)c2cc(CNc3ccc(F)cc3)ccc21

Standard InChI:  InChI=1S/C31H30FN3/c1-35-22-27(21-33-18-17-23-7-10-26(11-8-23)25-5-3-2-4-6-25)30-19-24(9-16-31(30)35)20-34-29-14-12-28(32)13-15-29/h2-16,19,22,33-34H,17-18,20-21H2,1H3

Standard InChI Key:  GCJFBTXOMFEWRL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4538058

   ---

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: 463.60

Molecular Weight (Monoisotopic): 463.2424

AlogP: 6.93

#Rotatable Bonds: 9

Polar Surface Area: 28.99

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.71

CX LogP: 6.85

CX LogD: 4.59

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -1.03

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