ID: ALA4879265

Max Phase: Preclinical

Molecular Formula: C23H26FIN4O

Molecular Weight: 520.39

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4)CC3)c2n1

Standard InChI:  InChI=1S/C23H26FIN4O/c1-30-22-5-4-21-23(28-22)17(6-10-26-21)7-11-29-12-8-18(9-13-29)27-15-16-2-3-20(25)19(24)14-16/h2-6,10,14,18,27H,7-9,11-13,15H2,1H3

Standard InChI Key:  KLPNELPTKNRMMW-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: 520.39

Molecular Weight (Monoisotopic): 520.1135

AlogP: 4.18

#Rotatable Bonds: 7

Polar Surface Area: 50.28

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 4.41

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.45

References

1. Kokot M, Weiss M, Zdovc I, Hrast M, Anderluh M, Minovski N..  (2021)  Structurally Optimized Potent Dual-Targeting NBTI Antibacterials with an Enhanced Bifurcated Halogen-Bonding Propensity.,  12  (9.0): [PMID:34527181] [10.1021/acsmedchemlett.1c00345]

Source

Source(1):

• Scientific Literature