3-(2-Aminoethylamino)-2,2-bis[(4-fluoro-1-naphthyl)methyl]-3-oxopropiononitrile

ID: ALA4528027

Chembl Id: CHEMBL4528027

PubChem CID: 155545458

Max Phase: Preclinical

Molecular Formula: C27H23F2N3O

Molecular Weight: 443.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC(Cc1ccc(F)c2ccccc12)(Cc1ccc(F)c2ccccc12)C(=O)NCCN

Standard InChI:  InChI=1S/C27H23F2N3O/c28-24-11-9-18(20-5-1-3-7-22(20)24)15-27(17-31,26(33)32-14-13-30)16-19-10-12-25(29)23-8-4-2-6-21(19)23/h1-12H,13-16,30H2,(H,32,33)

Standard InChI Key:  XEUSLQYKXVFZCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4528027

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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: 443.50

Molecular Weight (Monoisotopic): 443.1809

AlogP: 4.64

#Rotatable Bonds: 7

Polar Surface Area: 78.91

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.16

CX LogP: 4.87

CX LogD: 3.12

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.49

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