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(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
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 513.57Molecular Weight (Monoisotopic): 513.2064AlogP: 6.54#Rotatable Bonds: 7Polar Surface Area: 81.07Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.17CX LogD: 5.17Aromatic 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 ]