N-(3,4-Dichlorophenyl)-5-phenyl-1,3,4-thiadiazol-2-amine

ID: ALA3785548

Chembl Id: CHEMBL3785548

PubChem CID: 127030350

Max Phase: Preclinical

Molecular Formula: C14H9Cl2N3S

Molecular Weight: 322.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(Nc2nnc(-c3ccccc3)s2)cc1Cl

Standard InChI:  InChI=1S/C14H9Cl2N3S/c15-11-7-6-10(8-12(11)16)17-14-19-18-13(20-14)9-4-2-1-3-5-9/h1-8H,(H,17,19)

Standard InChI Key:  YHLKPOQMGQDUEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3785548

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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: 322.22

Molecular Weight (Monoisotopic): 320.9894

AlogP: 5.26

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.16

CX Basic pKa: 0.19

CX LogP: 5.11

CX LogD: 5.10

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -2.25

References

1. Salar U, Taha M, Ismail NH, Khan KM, Imran S, Perveen S, Wadood A, Riaz M..  (2016)  Thiadiazole derivatives as New Class of β-glucuronidase inhibitors.,  24  (8): [PMID:26994638] [10.1016/j.bmc.2016.03.020]

2. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P..  (2020)  Therapeutic significance of β-glucuronidase activity and its inhibitors: A review.,  187  [PMID:31835168] [10.1016/j.ejmech.2019.111921]

3. Ameryckx A,Pochet L,Wang G,Yildiz E,Saadi BE,Wouters J,Van Bambeke F,Frédérick R.  (2020)  Pharmacomodulations of the benzoyl-thiosemicarbazide scaffold reveal antimicrobial agents targeting d-alanyl-d-alanine ligase in bacterio.,  200  [PMID:32497961] [10.1016/j.ejmech.2020.112444]

Source

Source(1):

• Scientific Literature