ID: ALA4127200

Max Phase: Preclinical

Molecular Formula: C18H19FIN3O

Molecular Weight: 439.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(C(=O)c2ccccc2Nc2ccc(I)cc2F)CC1

Standard InChI:  InChI=1S/C18H19FIN3O/c1-22-8-10-23(11-9-22)18(24)14-4-2-3-5-16(14)21-17-7-6-13(20)12-15(17)19/h2-7,12,21H,8-11H2,1H3

Standard InChI Key:  LLPCMEOKPPPYJT-UHFFFAOYSA-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: 439.27

Molecular Weight (Monoisotopic): 439.0557

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.85

CX LogP: 4.93

CX LogD: 4.82

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.95

References

1. Chakrabarty S, Monlish DA, Gupta M, Wright TD, Hoang VT, Fedak M, Chopra I, Flaherty PT, Madura J, Mannepelli S, Burow ME, Cavanaugh JE..  (2018)  Structure activity relationships of anthranilic acid-based compounds on cellular and in vivo mitogen activated protein kinase-5 signaling pathways.,  28  (13): [PMID:29803729] [10.1016/j.bmcl.2018.05.029]

Source

Source(1):

• Scientific Literature