ID: ALA4075040

Max Phase: Preclinical

Molecular Formula: C26H30N4O2

Molecular Weight: 430.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC[C@@H]1CN[C@@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C1

Standard InChI:  InChI=1S/C26H30N4O2/c27-16-19-14-24(28-17-19)26(32)30-23(13-10-18-6-2-1-3-7-18)25(31)29-22-12-11-20-8-4-5-9-21(20)15-22/h1-9,11-12,15,19,23-24,28H,10,13-14,16-17,27H2,(H,29,31)(H,30,32)/t19-,23-,24-/m1/s1

Standard InChI Key:  SXWWDVJPLSRDBT-CTUHWIOQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 430.55

Molecular Weight (Monoisotopic): 430.2369

AlogP: 2.83

#Rotatable Bonds: 8

Polar Surface Area: 96.25

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.64

CX Basic pKa: 9.76

CX LogP: 2.75

CX LogD: -0.20

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.35

References

1. Yang X, Goswami S, Gorityala BK, Domalaon R, Lyu Y, Kumar A, Zhanel GG, Schweizer F..  (2017)  A Tobramycin Vector Enhances Synergy and Efficacy of Efflux Pump Inhibitors against Multidrug-Resistant Gram-Negative Bacteria.,  60  (9): [PMID:28399372] [10.1021/acs.jmedchem.7b00156]

Source

Source(1):

• Scientific Literature