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

ID: ALA4531438

PubChem CID: 155546495

Max Phase: Preclinical

Molecular Formula: C31H30FN3

Molecular Weight: 463.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(Cc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(CNc3ccc(F)cc3)cc12

Standard InChI:  InChI=1S/C31H30FN3/c1-34(20-23-8-11-26(12-9-23)25-6-4-3-5-7-25)21-27-22-35(2)31-17-10-24(18-30(27)31)19-33-29-15-13-28(32)14-16-29/h3-18,22,33H,19-21H2,1-2H3

Standard InChI Key:  VASCWQJINXHVFZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4531438

   ---

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: 7.23

#Rotatable Bonds: 8

Polar Surface Area: 20.20

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.55

CX LogP: 6.95

CX LogD: 5.77

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -1.31

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