ID: ALA2024076

Max Phase: Preclinical

Molecular Formula: C12H10F3N3O4S2

Molecular Weight: 381.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](C(=O)Nc1nncs1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C12H10F3N3O4S2/c1-7(10(19)17-11-18-16-6-23-11)8-2-4-9(5-3-8)22-24(20,21)12(13,14)15/h2-7H,1H3,(H,17,18,19)/t7-/m1/s1

Standard InChI Key:  IUOIGDWFOHHVTC-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: 381.36

Molecular Weight (Monoisotopic): 381.0065

AlogP: 2.51

#Rotatable Bonds: 5

Polar Surface Area: 98.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.82

CX Basic pKa:

CX LogP: 3.26

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.68

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