methyl 10,23-di(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-(15S,16R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate

ID: ALA299496

Chembl Id: CHEMBL299496

PubChem CID: 11621437

Max Phase: Preclinical

Molecular Formula: C33H33N3O5S2

Molecular Weight: 615.78

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O

Standard InChI:  InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24?,32-,33-/m0/s1

Standard InChI Key:  SCMLRESZJCKCTC-SVQPHZEZSA-N

Alternative Forms

  1. Parent:

    ALA299496

    CID 11621437

Associated Targets(Human)

NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP3K11 Tchem Mitogen-activated protein kinase kinase kinase 11 (808 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Chat Choline acetylase (192 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Prkca Protein kinase C (PKC) (359 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
cAMP-dependent protein kinase alpha-catalytic subunit (26 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mylk Myosin light chain kinase, smooth muscle (167 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pak1 Serine/threonine-protein kinase PAK 1 (3 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: 615.78Molecular Weight (Monoisotopic): 615.1862AlogP: 6.16#Rotatable Bonds: 7
Polar Surface Area: 94.72Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.71CX Basic pKa: CX LogP: 5.73CX LogD: 5.73
Aromatic Rings: 5Heavy Atoms: 43QED Weighted: 0.21Np Likeness Score: 0.58

References

1. Kaneko M, Saito Y, Saito H, Matsumoto T, Matsuda Y, Vaught JL, Dionne CA, Angeles TS, Glicksman MA, Neff NT, Rotella DP, Kauer JC, Mallamo JP, Hudkins RL, Murakata C..  (1997)  Neurotrophic 3,9-bis[(alkylthio)methyl]-and-bis(alkoxymethyl)-K-252a derivatives.,  40  (12): [PMID:9191963] [10.1021/jm970031d]
2. Maruta H, Ahn MR..  (2017)  From bench (laboratory) to bed (hospital/home): How to explore effective natural and synthetic PAK1-blockers/longevity-promoters for cancer therapy.,  142  [PMID:28814374] [10.1016/j.ejmech.2017.07.043]

Source