N-(3,4-dichlorobenzyl)-3-(5-fluoro-2-(4-(trifluoromethyl)phenylamino)phenylamino)-N,N-dimethylpropan-1-aminium

ID: ALA4461049

Chembl Id: CHEMBL4461049

PubChem CID: 155528464

Max Phase: Preclinical

Molecular Formula: C25H26Cl2F4N3+

Molecular Weight: 515.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C25H26Cl2F4N3/c1-34(2,16-17-4-10-21(26)22(27)14-17)13-3-12-32-24-15-19(28)7-11-23(24)33-20-8-5-18(6-9-20)25(29,30)31/h4-11,14-15,32-33H,3,12-13,16H2,1-2H3/q+1

Standard InChI Key:  QIOPWDXBCPUEEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4461049

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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: 515.40

Molecular Weight (Monoisotopic): 514.1434

AlogP: 7.97

#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: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: -1.23

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