ID: ALA4862481

Max Phase: Preclinical

Molecular Formula: C14H13FI2N2O2

Molecular Weight: 514.08

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1c(I)cc(I)cc1CNNC(O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C14H13FI2N2O2/c15-10-3-1-8(2-4-10)14(21)19-18-7-9-5-11(16)6-12(17)13(9)20/h1-6,14,18-21H,7H2

Standard InChI Key:  VBPMYPNBQVTYMD-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: 514.08

Molecular Weight (Monoisotopic): 513.9051

AlogP: 3.03

#Rotatable Bonds: 5

Polar Surface Area: 64.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.19

CX Basic pKa: 5.64

CX LogP: 3.99

CX LogD: 3.75

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.28

Np Likeness Score: -0.67

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