ID: ALA5290278

Max Phase: Preclinical

Molecular Formula: C21H15BrClN5OS

Molecular Weight: 500.81

Associated Items:

Representations

Canonical SMILES:  Cn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3cccc(Cl)c3)n2)c2cc(Br)ccc21

Standard InChI:  InChI=1S/C21H15BrClN5OS/c1-27-10-16(15-7-12(22)5-6-18(15)27)17-9-19(24-21-25-20(29)11-30-21)28(26-17)14-4-2-3-13(23)8-14/h2-10H,11H2,1H3,(H,24,25,29)

Standard InChI Key:  OBMCGOBTQZHKOP-UHFFFAOYSA-N

Associated Targets(Human)

BEAS-2B 690 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SK-MEL-28 48833 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HCT-116 91556 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

B16-F10 4610 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 500.81Molecular Weight (Monoisotopic): 498.9869AlogP: 5.30#Rotatable Bonds: 3
Polar Surface Area: 64.21Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.57CX Basic pKa: 0.80CX LogP: 5.69CX LogD: 5.46
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.42Np Likeness Score: -1.47

References

1. Soni JP, Chilvery S, Sharma A, Reddy GN, Godugu C, Shankaraiah N..  (2023)  Design, synthesis and in vitro cytotoxicity evaluation of indolo-pyrazoles grafted with thiazolidinone as tubulin polymerization inhibitors.,  14  (3): [PMID:36970141] [10.1039/d2md00442a]

Source