Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

NA

ID: ALA4444049

Chembl Id: CHEMBL4444049

PubChem CID: 155517054

Max Phase: Preclinical

Molecular Formula: C50H54F9N9O11

Molecular Weight: 785.95

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)CCCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C44H51N9O5.3C2HF3O2/c45-42(46)34-15-9-33(10-16-34)27-47-43(57)37-25-31-11-17-35(18-12-31)48-40(55)28-52-21-23-53(24-22-52)29-41(56)49-36-19-13-32(14-20-36)26-38(44(58)51-37)50-39(54)8-4-7-30-5-2-1-3-6-30;3*3-2(4,5)1(6)7/h1-3,5-6,9-20,37-38H,4,7-8,21-29H2,(H3,45,46)(H,47,57)(H,48,55)(H,49,56)(H,50,54)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1

Standard InChI Key:  TZQOMXRPJOCMPP-BYQQZPSGSA-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
F10 Tclin Coagulation factor X (9693 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PROC Tchem Vitamin K-dependent protein C (491 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

F2 Thrombin (1630 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypsin (394 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 785.95Molecular Weight (Monoisotopic): 785.4013AlogP: 2.57#Rotatable Bonds: 9
Polar Surface Area: 201.85Molecular Species: BASEHBA: 8HBD: 7
#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.95CX Basic pKa: 11.35CX LogP: 2.37CX LogD: 0.30
Aromatic Rings: 4Heavy Atoms: 58QED Weighted: 0.10Np Likeness Score: -0.08

References

1. Hinkes S, Wuttke A, Saupe SM, Ivanova T, Wagner S, Knörlein A, Heine A, Klebe G, Steinmetzer T..  (2016)  Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.,  59  (13): [PMID:27280436] [10.1021/acs.jmedchem.6b00606]

Source