3-Amino-1-(2-aminoethylamino)-2,2-bis([3,5-bis(trifluoromethyl)phenyl]methyl)propane

ID: ALA4467576

Chembl Id: CHEMBL4467576

PubChem CID: 155532515

Max Phase: Preclinical

Molecular Formula: C23H23F12N3

Molecular Weight: 569.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCNCC(CN)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C23H23F12N3/c24-20(25,26)15-3-13(4-16(7-15)21(27,28)29)9-19(11-37,12-38-2-1-36)10-14-5-17(22(30,31)32)8-18(6-14)23(33,34)35/h3-8,38H,1-2,9-12,36-37H2

Standard InChI Key:  DKTHMSWKCQMUPS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4467576

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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: 569.43

Molecular Weight (Monoisotopic): 569.1700

AlogP: 6.04

#Rotatable Bonds: 9

Polar Surface Area: 64.07

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.80

CX LogP: 5.91

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.31

References

1. Paulsen MH, Ausbacher D, Bayer A, Engqvist M, Hansen T, Haug T, Anderssen T, Andersen JH, Sollid JUE, Strøm MB..  (2019)  Antimicrobial activity of amphipathic α,α-disubstituted β-amino amide derivatives against ESBL - CARBA producing multi-resistant bacteria; effect of halogenation, lipophilicity and cationic character.,  183  [PMID:31536892] [10.1016/j.ejmech.2019.111671]

Source

Source(1):

• Scientific Literature