3-fluoro-N-(3-((4-(6-(3-nitrophenyl)imidazo[2,1-b]thiazol-5-yl)pyrimidin-2-yl)amino)propyl)benzenesulfonamide

ID: ALA5181518

Chembl Id: CHEMBL5181518

PubChem CID: 165368106

Max Phase: Preclinical

Molecular Formula: C24H20FN7O4S2

Molecular Weight: 553.60

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1

Standard InChI:  InChI=1S/C24H20FN7O4S2/c25-17-5-2-7-19(15-17)38(35,36)28-10-3-9-26-23-27-11-8-20(29-23)22-21(30-24-31(22)12-13-37-24)16-4-1-6-18(14-16)32(33)34/h1-2,4-8,11-15,28H,3,9-10H2,(H,26,27,29)

Standard InChI Key:  BVMGTXUXACYHKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181518

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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: 553.60

Molecular Weight (Monoisotopic): 553.1002

AlogP: 4.35

#Rotatable Bonds: 10

Polar Surface Area: 144.42

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.36

CX Basic pKa: 3.51

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -2.32

References

1. Sbenati RM, Semreen MH, Semreen AM, Shehata MK, Alsaghir FM, El-Gamal MI..  (2021)  Evaluation of imidazo[2,1-b]thiazole-based anticancer agents in one decade (2011-2020): Current status and future prospects.,  29  [PMID:33316752] [10.1016/j.bmc.2020.115897]

Source

Source(1):

• Scientific Literature