1-methyl-1-((5-(6-((4-methylpiperazin-1-yl)methyl)-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)thiophen-2-yl)methyl)-3-o-tolylurea

ID: ALA209421

Chembl Id: CHEMBL209421

PubChem CID: 44414881

Max Phase: Preclinical

Molecular Formula: C30H34N6OS

Molecular Weight: 526.71

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC(=O)N(C)Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1

Standard InChI:  InChI=1S/C30H34N6OS/c1-20-6-4-5-7-26(20)31-30(37)35(3)19-23-9-11-27(38-23)29-25-17-22-16-21(8-10-24(22)28(25)32-33-29)18-36-14-12-34(2)13-15-36/h4-11,16H,12-15,17-19H2,1-3H3,(H,31,37)(H,32,33)

Standard InChI Key:  DTQAVOXWSGVMDD-UHFFFAOYSA-N

Associated Targets(Human)

KIT Tclin VEGF-receptor 2 and stem cell growth factor receptor (KDR and KIT) (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FLT1 Tclin Vascular endothelial growth factor receptor 1 and 2 (Flt-1 and KDR) (27 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KIT Tclin Stem cell growth factor receptor (10667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 526.71Molecular Weight (Monoisotopic): 526.2515AlogP: 5.43#Rotatable Bonds: 6
Polar Surface Area: 67.50Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.69CX Basic pKa: 7.86CX LogP: 4.91CX LogD: 4.60
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.31Np Likeness Score: -1.79

References

1. Dinges J, Ashworth KL, Akritopoulou-Zanze I, Arnold LD, Baumeister SA, Bousquet PF, Cunha GA, Davidsen SK, Djuric SW, Gracias VJ, Michaelides MR, Rafferty P, Sowin TJ, Stewart KD, Xia Z, Zhang HQ..  (2006)  1,4-Dihydroindeno[1,2-c]pyrazoles as novel multitargeted receptor tyrosine kinase inhibitors.,  16  (16): [PMID:16759855] [10.1016/j.bmcl.2006.05.066]

Source