ID: ALA4454583

Max Phase: Preclinical

Molecular Formula: C29H31F2N7O

Molecular Weight: 531.61

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCNC(=O)C(CNC(=N)N)(Cc1ccc(F)c2ccccc12)Cc1ccc(F)c2ccccc12

Standard InChI:  InChI=1S/C29H31F2N7O/c30-24-11-9-18(20-5-1-3-7-22(20)24)15-29(17-38-28(34)35,26(39)36-13-14-37-27(32)33)16-19-10-12-25(31)23-8-4-2-6-21(19)23/h1-12H,13-17H2,(H,36,39)(H4,32,33,37)(H4,34,35,38)

Standard InChI Key:  SLIJFWQBTURBQT-UHFFFAOYSA-N

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

Properties

Molecular Weight: 531.61

Molecular Weight (Monoisotopic): 531.2558

AlogP: 3.13

#Rotatable Bonds: 10

Polar Surface Area: 152.90

Molecular Species: BASE

HBA: 3

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 12.00

CX LogP: 3.56

CX LogD: -1.25

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.10

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