ID: ALA3786265

Max Phase: Preclinical

Molecular Formula: C22H22FIN2

Molecular Weight: 333.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1.[I-]

Standard InChI:  InChI=1S/C22H22FN2.HI/c1-24(2)22-11-7-18(8-12-22)3-4-19-13-15-25(16-14-19)17-20-5-9-21(23)10-6-20;/h3-16H,17H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  FGWRXWLVTSXYQR-UHFFFAOYSA-M

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: 333.43

Molecular Weight (Monoisotopic): 333.1762

AlogP: 4.40

#Rotatable Bonds: 5

Polar Surface Area: 7.12

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.80

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -0.76

References

1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ..  (2016)  Recent Progress in Histone Demethylase Inhibitors.,  59  (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758]

2. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature