NA

ID: ALA4792554

Chembl Id: CHEMBL4792554

PubChem CID: 162671476

Max Phase: Preclinical

Molecular Formula: C32H45NNa6O43S6

Molecular Weight: 1330.13

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C32H51NO43S6.6Na/c1-7-19(72-78(48,49)50)25(75-81(57,58)59)17(39)31(64-7)66-11-4-12(27(41)42)67-30(15(11)37)70-23-14(33-9(3)35)29(68-13(6-63-77(45,46)47)22(23)74-80(54,55)56)71-24(16(38)28(43)44)21(10(36)5-34)69-32-18(40)26(76-82(60,61)62)20(8(2)65-32)73-79(51,52)53;;;;;;/h4,7-8,10-11,13-26,29-32,34,36-40H,5-6H2,1-3H3,(H,33,35)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6/t7-,8-,10-,11-,13+,14+,15+,16-,17-,18-,19+,20+,21+,22-,23+,24+,25-,26-,29-,30-,31-,32-;;;;;;/m0....../s1

Standard InChI Key:  UWTRQPMYWUMSLT-HHBAWIGLSA-H

Associated Targets(Human)

F9 Tchem Coagulation factor IX/VIII (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F9 Tchem Coagulation factor IX (922 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F2 Tclin Thrombin (11687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F7 Tchem Coagulation factor VII (948 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
Plasma (7708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 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: 1330.13Molecular Weight (Monoisotopic): 1329.0159AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Sun H,Gao N,Ren L,Liu S,Lin L,Zheng W,Zhou L,Yin R,Zhao J.  (2020)  The components and activities analysis of a novel anticoagulant candidate dHG-5.,  207  [PMID:32942073] [10.1016/j.ejmech.2020.112796]

Source