3-Amino-1-(2-aminoethylamino)-2,2-bis[(4-fluoro-1-naphthyl)methyl]propane

ID: ALA4438720

Chembl Id: CHEMBL4438720

PubChem CID: 155513329

Max Phase: Preclinical

Molecular Formula: C27H29F2N3

Molecular Weight: 433.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCNCC(CN)(Cc1ccc(F)c2ccccc12)Cc1ccc(F)c2ccccc12

Standard InChI:  InChI=1S/C27H29F2N3/c28-25-11-9-19(21-5-1-3-7-23(21)25)15-27(17-31,18-32-14-13-30)16-20-10-12-26(29)24-8-4-2-6-22(20)24/h1-12,32H,13-18,30-31H2

Standard InChI Key:  PJMMSDZLQRXWGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438720

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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: 433.55

Molecular Weight (Monoisotopic): 433.2330

AlogP: 4.55

#Rotatable Bonds: 9

Polar Surface Area: 64.07

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.81

CX LogP: 4.67

CX LogD: 0.75

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -0.36

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