4-(4-{[4-(Trifluoromethyl)phenyl]methyl}phenyl)-1,3-thiazol-2-ylamine

ID: ALA4453594

Chembl Id: CHEMBL4453594

PubChem CID: 155523383

Max Phase: Preclinical

Molecular Formula: C17H13F3N2S

Molecular Weight: 334.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(-c2ccc(Cc3ccc(C(F)(F)F)cc3)cc2)cs1

Standard InChI:  InChI=1S/C17H13F3N2S/c18-17(19,20)14-7-3-12(4-8-14)9-11-1-5-13(6-2-11)15-10-23-16(21)22-15/h1-8,10H,9H2,(H2,21,22)

Standard InChI Key:  PNRGLOBLBBSBCU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453594

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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

Calculated Properties

Molecular Weight: 334.37

Molecular Weight (Monoisotopic): 334.0752

AlogP: 5.00

#Rotatable Bonds: 3

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.08

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.21

References

1. Lee KH, Petruncio G, Shim A, Burdick M, Zhang Z, Shim YM, Noble SM, Paige M..  (2019)  Effect of Modifier Structure on the Activation of Leukotriene A₄ Hydrolase Aminopeptidase Activity.,  62  (23): [PMID:31751136] [10.1021/acs.jmedchem.9b00663]

Source

Source(1):

• Scientific Literature