N-(2-aminoethyl)-2-(aminomethyl)-3-(3,5-dibromophenyl)-2-[(3,5-dibromophenyl)methyl]propanamide

ID: ALA4447918

Chembl Id: CHEMBL4447918

PubChem CID: 155519664

Max Phase: Preclinical

Molecular Formula: C19H21Br4N3O

Molecular Weight: 627.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCNC(=O)C(CN)(Cc1cc(Br)cc(Br)c1)Cc1cc(Br)cc(Br)c1

Standard InChI:  InChI=1S/C19H21Br4N3O/c20-14-3-12(4-15(21)7-14)9-19(11-25,18(27)26-2-1-24)10-13-5-16(22)8-17(23)6-13/h3-8H,1-2,9-11,24-25H2,(H,26,27)

Standard InChI Key:  IRUKFOXBSUWCQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447918

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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: 627.01

Molecular Weight (Monoisotopic): 622.8418

AlogP: 4.54

#Rotatable Bonds: 8

Polar Surface Area: 81.14

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.39

CX LogP: 5.04

CX LogD: 1.70

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.28

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