1-(2-morpholinoethyl)-3-(6-((6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)thio)benzo[d]thiazol-2-yl)urea

ID: ALA5286745

Chembl Id: CHEMBL5286745

Max Phase: Preclinical

Molecular Formula: C25H24N8O2S2

Molecular Weight: 532.66

Names and Identifiers

Canonical SMILES:  O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccccc5)nn34)cc2s1

Standard InChI:  InChI=1S/C25H24N8O2S2/c34-23(26-10-11-32-12-14-35-15-13-32)28-24-27-20-7-6-18(16-21(20)37-24)36-25-30-29-22-9-8-19(31-33(22)25)17-4-2-1-3-5-17/h1-9,16H,10-15H2,(H2,26,27,28,34)

Standard InChI Key:  WTVCPJCTIVZLQJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286745

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 532.66

Molecular Weight (Monoisotopic): 532.1464

AlogP: 4.01

#Rotatable Bonds: 7

Polar Surface Area: 109.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.80

CX Basic pKa: 6.02

CX LogP: 4.25

CX LogD: 4.19

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -2.88

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature