(1R,3R)-methyl 2-(2-chloroacetyl)-1-(4-(methoxycarbonyl)phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

ID: ALA4757990

Cas Number: 1219810-15-7

PubChem CID: 1750827

Max Phase: Preclinical

Molecular Formula: C23H21ClN2O5

Molecular Weight: 440.88

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1

Standard InChI:  InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21-/m1/s1

Standard InChI Key:  TXJZRSRTYPUYRW-WIYYLYMNSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4757990

    1R,3R-Rsl3

Associated Targets(Human)

GPX4 Tchem Phospholipid hydroperoxide glutathione peroxidase (167 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 440.88Molecular Weight (Monoisotopic): 440.1139AlogP: 3.21#Rotatable Bonds: 4
Polar Surface Area: 88.70Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.36CX LogD: 3.36
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.50Np Likeness Score: -0.23

References

1. Eaton JK,Furst L,Cai LL,Viswanathan VS,Schreiber SL.  (2020)  Structure-activity relationships of GPX4 inhibitor warheads.,  30  (23.0): [PMID:32920142] [10.1016/j.bmcl.2020.127538]

Source