N-(6-Fluorobenzothiazol-2-yl)-2-[[5-[((5,6,7,8-tetrahydronaphthalen-2-yl)oxy)methyl]-1,3,4-oxadiazol-2-yl]thio]acetamide

ID: ALA4170467

Chembl Id: CHEMBL4170467

PubChem CID: 145955381

Max Phase: Preclinical

Molecular Formula: C22H19FN4O3S2

Molecular Weight: 470.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1nc2ccc(F)cc2s1

Standard InChI:  InChI=1S/C22H19FN4O3S2/c23-15-6-8-17-18(10-15)32-21(24-17)25-19(28)12-31-22-27-26-20(30-22)11-29-16-7-5-13-3-1-2-4-14(13)9-16/h5-10H,1-4,11-12H2,(H,24,25,28)

Standard InChI Key:  IFXVDQQKCLQCNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4170467

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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

Calculated Properties

Molecular Weight: 470.55

Molecular Weight (Monoisotopic): 470.0883

AlogP: 5.01

#Rotatable Bonds: 7

Polar Surface Area: 90.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.82

CX Basic pKa: ┄

CX LogP: 4.93

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -2.70

References

1. Altıntop MD, Sever B, Akalın Çiftçi G, Turan-Zitouni G, Kaplancıklı ZA, Özdemir A..  (2018)  Design, synthesis, in vitro and in silico evaluation of a new series of oxadiazole-based anticancer agents as potential Akt and FAK inhibitors.,  155  [PMID:29966916] [10.1016/j.ejmech.2018.06.049]

Source

Source(1):

• Scientific Literature