NA

ID: ALA4162159

Chembl Id: CHEMBL4162159

PubChem CID: 145959466

Max Phase: Preclinical

Molecular Formula: C63H96N18O18S2

Molecular Weight: 1457.70

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C63H96N18O18S2/c1-4-33(2)49-59(96)76-41-31-100-101-32-42(56(93)78-50(34(3)83)60(97)71-37(16-8-9-21-64)54(91)74-40(30-82)52(89)69-29-47(85)79-23-13-20-45(79)62(99)81-25-12-19-44(81)58(95)77-49)75-53(90)36(17-10-22-67-63(65)66)70-46(84)28-68-51(88)38(27-48(86)87)72-57(94)43-18-11-24-80(43)61(98)39(73-55(41)92)26-35-14-6-5-7-15-35/h5-7,14-15,33-34,36-45,49-50,82-83H,4,8-13,16-32,64H2,1-3H3,(H,68,88)(H,69,89)(H,70,84)(H,71,97)(H,72,94)(H,73,92)(H,74,91)(H,75,90)(H,76,96)(H,77,95)(H,78,93)(H,86,87)(H4,65,66,67)/t33-,34+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-,50-/m0/s1

Standard InChI Key:  LIKDFTWWPULYOJ-FBYJCYDQSA-N

Alternative Forms

  1. Parent:

    ALA4162159

    ---

Associated Targets(Human)

PRSS3 Tchem Trypsin III (45 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRSS1 Tclin Trypsin I (2306 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ST14 Tchem Matriptase (677 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F2 Tclin Thrombin (11687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

PRSS1 Trypsin I (1205 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alpha-chymotrypsin (819 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: 1457.70Molecular Weight (Monoisotopic): 1456.6591AlogP: #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. de Veer SJ, Li CY, Swedberg JE, Schroeder CI, Craik DJ..  (2018)  Engineering potent mesotrypsin inhibitors based on the plant-derived cyclic peptide, sunflower trypsin inhibitor-1.,  155  [PMID:29936356] [10.1016/j.ejmech.2018.06.029]

Source