3-(2-(4-tert-butylphenylamino)-5-fluorophenylamino)-N-(3,4-dichlorobenzyl)-N,N-dimethylpropan-1-aminium

ID: ALA4562780

Chembl Id: CHEMBL4562780

PubChem CID: 155559790

Max Phase: Preclinical

Molecular Formula: C28H35Cl2FN3+

Molecular Weight: 503.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(Nc2ccc(F)cc2NCCC[N+](C)(C)Cc2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C28H35Cl2FN3/c1-28(2,3)21-8-11-23(12-9-21)33-26-14-10-22(31)18-27(26)32-15-6-16-34(4,5)19-20-7-13-24(29)25(30)17-20/h7-14,17-18,32-33H,6,15-16,19H2,1-5H3/q+1

Standard InChI Key:  VKFOUBIRECLKHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4562780

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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: 503.51

Molecular Weight (Monoisotopic): 502.2187

AlogP: 8.25

#Rotatable Bonds: 9

Polar Surface Area: 24.06

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.46

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.19

References

1. Meanwell NA..  (2018)  Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design.,  61  (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788]

Source

Source(1):

• Scientific Literature