N-(benzo[d]thiazol-2-yl)-2-(6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yloxy)acetamide

ID: ALA3908861

Chembl Id: CHEMBL3908861

PubChem CID: 134132971

Max Phase: Preclinical

Molecular Formula: C22H14F6N2O4S

Molecular Weight: 516.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C22H14F6N2O4S/c23-21(24,25)20(33,22(26,27)28)14-8-11-5-6-13(7-12(11)9-16(14)31)34-10-18(32)30-19-29-15-3-1-2-4-17(15)35-19/h1-9,31,33H,10H2,(H,29,30,32)

Standard InChI Key:  VPNPTOMDHFPRQK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3908861

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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: 516.42

Molecular Weight (Monoisotopic): 516.0578

AlogP: 5.48

#Rotatable Bonds: 5

Polar Surface Area: 91.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.06

CX Basic pKa: ┄

CX LogP: 5.36

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.19

References

1. Li Y, Xia G, Guo Q, Wu L, Chen S, Yang Z, Wang W, Zhang ZY, Zhou X, Jiang ZX..  (2016)  Design, synthesis and evaluation of novel ¹⁹F magnetic resonance sensitive protein tyrosine phosphatase inhibitors.,  7  (8): [PMID:27529021] [10.1039/C6MD00277C]

Source

Source(1):

• Scientific Literature