ID: ALA4864750

Max Phase: Preclinical

Molecular Formula: C23H25F2IN4O

Molecular Weight: 538.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4F)CC3)c2n1

Standard InChI:  InChI=1S/C23H25F2IN4O/c1-31-20-5-4-19-23(29-20)15(6-10-27-19)7-11-30-12-8-17(9-13-30)28-14-16-2-3-18(26)22(25)21(16)24/h2-6,10,17,28H,7-9,11-14H2,1H3

Standard InChI Key:  IJZXBWJKPBRXAR-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: 538.38

Molecular Weight (Monoisotopic): 538.1041

AlogP: 4.32

#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: 8.81

CX LogP: 4.55

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.25

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