4-(4-(2-thiocyanatoethyl)piperazin-1-yl)-5H-1,2,3-dithiazol-5-one

ID: ALA4852262

Chembl Id: CHEMBL4852262

PubChem CID: 164611224

Max Phase: Preclinical

Molecular Formula: C9H12N4OS3

Molecular Weight: 288.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CSCCN1CCN(c2nssc2=O)CC1

Standard InChI:  InChI=1S/C9H12N4OS3/c10-7-15-6-5-12-1-3-13(4-2-12)8-9(14)16-17-11-8/h1-6H2

Standard InChI Key:  BKTFZHRFUSSNOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4852262

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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: 288.42

Molecular Weight (Monoisotopic): 288.0173

AlogP: 0.90

#Rotatable Bonds: 4

Polar Surface Area: 60.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.51

CX LogP: 1.25

CX LogD: 1.24

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.47

Np Likeness Score: -1.51

References

1. Maffuid KA, Koyioni M, Torrice CD, Murphy WA, Mewada HK, Koutentis PA, Crona DJ, Asquith CRM..  (2021)  Design and evaluation of 1,2,3-dithiazoles and fused 1,2,4-dithiazines as anti-cancer agents.,  43  [PMID:33951490] [10.1016/j.bmcl.2021.128078]

Source

Source(1):

• Scientific Literature