(3-(4-Fluorophenyl)pyrrolo[1,2-f]phenanthridine-1,2-diyl)bis(methylene)bis(ethylcarbamate)

ID: ALA4793865

Chembl Id: CHEMBL4793865

PubChem CID: 162673283

Max Phase: Preclinical

Molecular Formula: C30H28FN3O4

Molecular Weight: 513.57

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c3ccccc3n2c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C30H28FN3O4/c1-3-32-29(35)37-17-24-25(18-38-30(36)33-4-2)28-23-11-6-5-9-21(23)22-10-7-8-12-26(22)34(28)27(24)19-13-15-20(31)16-14-19/h5-16H,3-4,17-18H2,1-2H3,(H,32,35)(H,33,36)

Standard InChI Key:  ZAXBDIUFNTUPEB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4793865

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Associated Targets(Human)

CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CEM-VLB (63 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: 513.57Molecular Weight (Monoisotopic): 513.2064AlogP: 6.54#Rotatable Bonds: 7
Polar Surface Area: 81.07Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 5.17CX LogD: 5.17
Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.24Np Likeness Score: -0.53

References

1. Patel AS,Jain V,Rao VN,Lin YW,Shah A,Lai KC,Su TL,Lee TC.  (2020)  Design, synthesis and antitumour evaluation of pyrrolo[1,2-f]-phenanthridine and dibenzo[f,h]pyrrolo[1,2-b]isoquinoline derivatives.,  202  [PMID:32622270] [10.1016/j.ejmech.2020.112516]

Source