ID: ALA4874756

Max Phase: Preclinical

Molecular Formula: C14H11FI2N2O2

Molecular Weight: 512.06

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NNCc1cc(I)cc(I)c1O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C14H11FI2N2O2/c15-10-3-1-8(2-4-10)14(21)19-18-7-9-5-11(16)6-12(17)13(9)20/h1-6,18,20H,7H2,(H,19,21)

Standard InChI Key:  UHLQVUYKJIZUJJ-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: 512.06

Molecular Weight (Monoisotopic): 511.8894

AlogP: 3.18

#Rotatable Bonds: 4

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.16

CX Basic pKa: 3.40

CX LogP: 4.17

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.44

Np Likeness Score: -1.24

References

1. Krátký M, Konečná K, Brablíková M, Janoušek J, Pflégr V, Maixnerová J, Trejtnar F, Vinšová J..  (2021)  Iodinated 1,2-diacylhydrazines, benzohydrazide-hydrazones and their analogues as dual antimicrobial and cytotoxic agents.,  41  [PMID:34015704] [10.1016/j.bmc.2021.116209]

Source

Source(1):

• Scientific Literature