NA

ID: ALA4545331

Chembl Id: CHEMBL4545331

PubChem CID: 155553129

Max Phase: Preclinical

Molecular Formula: C50H54F9N9O12

Molecular Weight: 801.95

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)OCc4ccccc4)C(=O)N2)CC3)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/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1

Standard InChI Key:  WAKHSGZPGZIDOP-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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 801.95Molecular Weight (Monoisotopic): 801.3962AlogP: 3.14#Rotatable Bonds: 7
Polar Surface Area: 211.08Molecular Species: BASEHBA: 9HBD: 7
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.02CX Basic pKa: 11.37CX LogP: 2.50CX LogD: -0.40
Aromatic Rings: 4Heavy Atoms: 59QED Weighted: 0.11Np Likeness Score: -0.01

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