NA

ID: ALA4094726

PubChem CID: 137653317

Max Phase: Preclinical

Molecular Formula: C81H136N32O18S3

Molecular Weight: 1942.39

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2

Standard InChI:  InChI=1S/C81H136N32O18S3/c1-44(2)35-53-69(123)99-50(17-10-28-96-79(88)89)67(121)108-57(72(126)103-52(76(130)131)18-11-29-97-80(90)91)39-133-33-24-62(116)111-41-110-42-112(43-111)63(117)25-34-134-40-58(71(125)101-48(15-8-26-94-77(84)85)65(119)102-51(68(122)104-53)20-21-60(83)114)109-74(128)59-19-12-31-113(59)75(129)55(36-45(3)4)106-66(120)49(16-9-27-95-78(86)87)100-70(124)54(37-46-13-6-5-7-14-46)105-73(127)56(38-132-32-23-61(110)115)107-64(118)47(82)22-30-98-81(92)93/h5-7,13-14,44-45,47-59H,8-12,15-43,82H2,1-4H3,(H2,83,114)(H,99,123)(H,100,124)(H,101,125)(H,102,119)(H,103,126)(H,104,122)(H,105,127)(H,106,120)(H,107,118)(H,108,121)(H,109,128)(H,130,131)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/t47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1

Standard InChI Key:  LGQLNWQEQFHRAS-QAMFFSONSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4094726

    ---

Associated Targets(Human)

F12 Tchem Coagulation factor XII (1450 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (7708 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: 1942.39Molecular Weight (Monoisotopic): 1940.9872AlogP: #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. Middendorp SJ, Wilbs J, Quarroz C, Calzavarini S, Angelillo-Scherrer A, Heinis C..  (2017)  Peptide Macrocycle Inhibitor of Coagulation Factor XII with Subnanomolar Affinity and High Target Selectivity.,  60  (3): [PMID:28045547] [10.1021/acs.jmedchem.6b01548]

Source