(Z)-(2-(Hydroxymethyl)-4-(3-isobutyl-5-methylhexylidene)-5-oxotetrahydrofuran-2-yl)methyl 1-methyl-1H-indole-3-carboxylate

ID: ALA4070999

Chembl Id: CHEMBL4070999

PubChem CID: 137640349

Max Phase: Preclinical

Molecular Formula: C25H33NO5

Molecular Weight: 427.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C(C/C=C1/CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)C(C)C

Standard InChI:  InChI=1S/C25H33NO5/c1-16(2)19(17(3)4)11-10-18-12-25(14-27,31-23(18)28)15-30-24(29)21-13-26(5)22-9-7-6-8-20(21)22/h6-10,13,16-17,19,27H,11-12,14-15H2,1-5H3/b18-10-

Standard InChI Key:  JSXUDEUMWQFINT-ZDLGFXPLSA-N

Alternative Forms

  1. Parent:

    ALA4070999

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Associated Targets(Human)

RASGRP1 Tchem RAS guanyl-releasing protein 1 (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKCE Tchem Protein kinase C epsilon (1520 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKCA Tchem Protein kinase C alpha (5923 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: 427.54Molecular Weight (Monoisotopic): 427.2359AlogP: 4.26#Rotatable Bonds: 8
Polar Surface Area: 77.76Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 5.28CX LogD: 5.28
Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.50Np Likeness Score: 0.70

References

1. Elhalem E, Donadío LG, Zhou X, Lewin NE, Garcia LC, Lai CC, Kelley JA, Peach ML, Blumberg PM, Comin MJ..  (2017)  Exploring the influence of indololactone structure on selectivity for binding to the C1 domains of PKCα, PKCε, and RasGRP.,  25  (12): [PMID:28392275] [10.1016/j.bmc.2017.03.022]

Source