ID: ALA4873185

Max Phase: Preclinical

Molecular Formula: C23H27IN4O

Molecular Weight: 502.40

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nccc(CCN3CCC(NCc4ccc(I)cc4)CC3)c2n1

Standard InChI:  InChI=1S/C23H27IN4O/c1-29-22-7-6-21-23(27-22)18(8-12-25-21)9-13-28-14-10-20(11-15-28)26-16-17-2-4-19(24)5-3-17/h2-8,12,20,26H,9-11,13-16H2,1H3

Standard InChI Key:  KLRROQBNYDDGAK-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: 502.40

Molecular Weight (Monoisotopic): 502.1230

AlogP: 4.04

#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: 9.40

CX LogP: 4.26

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.39

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