ID: ALA4641007

Max Phase: Preclinical

Molecular Formula: C22H19N3O2S

Molecular Weight: 389.48

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nc(NC(=O)c3ccc([C@H](N)c4ccccc4)cc3)sc2c1

Standard InChI:  InChI=1S/C22H19N3O2S/c1-27-17-11-12-18-19(13-17)28-22(24-18)25-21(26)16-9-7-15(8-10-16)20(23)14-5-3-2-4-6-14/h2-13,20H,23H2,1H3,(H,24,25,26)/t20-/m1/s1

Standard InChI Key:  BHOBUXPHKZSABC-HXUWFJFHSA-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: 389.48

Molecular Weight (Monoisotopic): 389.1198

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 77.24

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.62

CX Basic pKa: 8.70

CX LogP: 4.64

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.59

References

1. Williams NS, Gonzales S, Naidoo J, Rivera-Cancel G, Voruganti S, Mallipeddi P, Theodoropoulos PC, Geboers S, Chen H, Ortiz F, Posner B, Nijhawan D, Ready JM..  (2020)  Tumor-Activated Benzothiazole Inhibitors of Stearoyl-CoA Desaturase.,  63  (17): [PMID:32787093] [10.1021/acs.jmedchem.0c00899]

Source

Source(1):

• Scientific Literature