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US8598206, 118::US8598206, 122

ID: ALA3660185

Chembl Id: CHEMBL3660185

PubChem CID: 53345970

Max Phase: Preclinical

Molecular Formula: C37H55N7O5S

Molecular Weight: 709.96

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1

Standard InChI:  InChI=1S/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1

Standard InChI Key:  RRYHCECMCWJEIU-JHOUSYSJSA-N

Associated Targets(Human)

KLKB1 Tclin Plasma kallikrein (2047 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLG Tclin Plasminogen (2339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLAT Tclin Tissue-type plasminogen activator (1057 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PROC Tchem Vitamin K-dependent protein C (491 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
C1S Tclin Complement C1s (188 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
C1R Tclin Complement C1r (228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GTF2A1 Tchem Transcription initiation factor IIA alpha and bTranscription initiation factor IIA alpha and beta chains (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F10 Tclin Coagulation factor X (9693 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F11 Tchem Coagulation factor XI (1733 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F12 Tchem Coagulation factor XII (1450 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

Calculated Properties

Molecular Weight: 709.96Molecular Weight (Monoisotopic): 709.3985AlogP: 3.01#Rotatable Bonds: 17
Polar Surface Area: 186.58Molecular Species: BASEHBA: 7HBD: 6
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 7#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.33CX Basic pKa: 11.42CX LogP: 1.65CX LogD: -2.68
Aromatic Rings: 2Heavy Atoms: 50QED Weighted: 0.11Np Likeness Score: -0.71

References

1.  (2013)  Trypsin-like serine protease inhibitors, and their preparation and use, 

Source

Source(1):