ID: ALA2024077

Max Phase: Preclinical

Molecular Formula: C12H11F3N4O4S

Molecular Weight: 364.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](C(=O)Nc1nnc[nH]1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C12H11F3N4O4S/c1-7(10(20)18-11-16-6-17-19-11)8-2-4-9(5-3-8)23-24(21,22)12(13,14)15/h2-7H,1H3,(H2,16,17,18,19,20)/t7-/m1/s1

Standard InChI Key:  OBXJFHGSNUSWSK-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: 364.31

Molecular Weight (Monoisotopic): 364.0453

AlogP: 1.78

#Rotatable Bonds: 5

Polar Surface Area: 114.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.16

CX Basic pKa: 1.99

CX LogP: 2.40

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.22

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