ID: ALA2235013

Max Phase: Preclinical

Molecular Formula: C16H12F3N3O3S

Molecular Weight: 383.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1

Standard InChI:  InChI=1S/C16H12F3N3O3S/c1-24-10-4-2-9(3-5-10)20-14(23)22-15-21-12-7-6-11(8-13(12)26-15)25-16(17,18)19/h2-8H,1H3,(H2,20,21,22,23)

Standard InChI Key:  YQGWCCKERDHBMH-UHFFFAOYSA-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: 383.35

Molecular Weight (Monoisotopic): 383.0551

AlogP: 4.85

#Rotatable Bonds: 4

Polar Surface Area: 72.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.29

CX Basic pKa:

CX LogP: 5.22

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -2.12

References

1. Caputo R, Calabro ML, Micale N, Schimmer AD, Ali M, Zappala M, Grasso S.  (2012)  Synthesis of benzothiazole derivatives and their biological evaluation as anticancer agents,  21  (9): [10.1007/s00044-011-9789-8]

2. Hroch L, Benek O, Guest P, Aitken L, Soukup O, Janockova J, Musil K, Dohnal V, Dolezal R, Kuca K, Smith TK, Gunn-Moore F, Musilek K..  (2016)  Design, synthesis and in vitro evaluation of benzothiazole-based ureas as potential ABAD/17β-HSD10 modulators for Alzheimer's disease treatment.,  26  (15): [PMID:27287370] [10.1016/j.bmcl.2016.05.087]

Source

Source(1):

• Scientific Literature