ID: ALA2024079

Max Phase: Preclinical

Molecular Formula: C14H10F6N2O5S

Molecular Weight: 432.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](C(=O)Nc1nc(C(F)(F)F)co1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C14H10F6N2O5S/c1-7(11(23)22-12-21-10(6-26-12)13(15,16)17)8-2-4-9(5-3-8)27-28(24,25)14(18,19)20/h2-7H,1H3,(H,21,22,23)/t7-/m1/s1

Standard InChI Key:  KJBYDWUCMDJJRD-SSDOTTSWSA-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: 432.30

Molecular Weight (Monoisotopic): 432.0215

AlogP: 3.66

#Rotatable Bonds: 5

Polar Surface Area: 98.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.68

CX Basic pKa:

CX LogP: 4.69

CX LogD: 4.52

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -0.88

References

1. Moriconi A, Bigogno C, Bianchini G, Caligiuri A, Resconi A, Dondio MG, D'Anniballe G, Allegretti M..  (2011)  Aryltriflates as a Neglected Moiety in Medicinal Chemistry: A Case Study from a Lead Optimization of CXCL8 Inhibitors.,  2  (10): [PMID:24900265] [10.1021/ml2001533]

Source

Source(1):

• Scientific Literature