Ethyl 7-Chloro-9-(4-methoxybenzyl)-4,5,6,9-tetrahydropyrrolo-[2',3':3,4]cyclohepta[1,2-d][1,2]oxazole-8-carboxylate

ID: ALA4739901

Chembl Id: CHEMBL4739901

PubChem CID: 155815974

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O4

Molecular Weight: 400.86

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(Cl)c2c(n1Cc1ccc(OC)cc1)-c1oncc1CCC2

Standard InChI:  InChI=1S/C21H21ClN2O4/c1-3-27-21(25)19-17(22)16-6-4-5-14-11-23-28-20(14)18(16)24(19)12-13-7-9-15(26-2)10-8-13/h7-11H,3-6,12H2,1-2H3

Standard InChI Key:  WCHVVPGMBGTBMC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4739901

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Associated Targets(Human)

SU-DHL10 (113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 400.86Molecular Weight (Monoisotopic): 400.1190AlogP: 4.52#Rotatable Bonds: 5
Polar Surface Area: 66.49Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.08CX LogP: 4.59CX LogD: 4.59
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.59Np Likeness Score: -0.95

References

1. Spanò V,Rocca R,Barreca M,Giallombardo D,Montalbano A,Carbone A,Raimondi MV,Gaudio E,Bortolozzi R,Bai R,Tassone P,Alcaro S,Hamel E,Viola G,Bertoni F,Barraja P.  (2020)  Pyrrolo[2',3':3,4]cyclohepta[1,2-d][1,2]oxazoles, a New Class of Antimitotic Agents Active against Multiple Malignant Cell Types.,  63  (20.0): [PMID:32986419] [10.1021/acs.jmedchem.0c01315]

Source