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4-(5-(2-naphthoyl)-4-aminothiazol-2-ylamino)benzenesulfonamide

ID: ALA2377685

Chembl Id: CHEMBL2377685

PubChem CID: 66553068

Max Phase: Preclinical

Molecular Formula: C20H16N4O3S2

Molecular Weight: 424.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C20H16N4O3S2/c21-19-18(17(25)14-6-5-12-3-1-2-4-13(12)11-14)28-20(24-19)23-15-7-9-16(10-8-15)29(22,26)27/h1-11H,21H2,(H,23,24)(H2,22,26,27)

Standard InChI Key:  SUFGPCLKXWRBHX-UHFFFAOYSA-N

Associated Targets(Human)

BT-549 (31254 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW872 (162 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HOS-TE85 (154 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-266 (527 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-UT-1 (149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
T47D (39041 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-ES1 (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-BR-3 (5175 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A673 (619 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-468 (9477 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Calculated Properties

Molecular Weight: 424.51Molecular Weight (Monoisotopic): 424.0664AlogP: 3.50#Rotatable Bonds: 5
Polar Surface Area: 128.17Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 10.59CX Basic pKa: 1.14CX LogP: 4.36CX LogD: 4.36
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.42Np Likeness Score: -1.45

References

1. Schonbrunn E, Betzi S, Alam R, Martin MP, Becker A, Han H, Francis R, Chakrasali R, Jakkaraj S, Kazi A, Sebti SM, Cubitt CL, Gebhard AW, Hazlehurst LA, Tash JS, Georg GI..  (2013)  Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.,  56  (10): [PMID:23600925] [10.1021/jm301234k]

Source