(3-Phenylpyrrolo[1,2-f]phenanthridine-1,2-diyl)bis(methylene)bis(ethylcarbamate)

ID: ALA4786575

Chembl Id: CHEMBL4786575

PubChem CID: 162668358

Max Phase: Preclinical

Molecular Formula: C30H29N3O4

Molecular Weight: 495.58

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c3ccccc3n2c1-c1ccccc1

Standard InChI:  InChI=1S/C30H29N3O4/c1-3-31-29(34)36-18-24-25(19-37-30(35)32-4-2)28-23-16-9-8-14-21(23)22-15-10-11-17-26(22)33(28)27(24)20-12-6-5-7-13-20/h5-17H,3-4,18-19H2,1-2H3,(H,31,34)(H,32,35)

Standard InChI Key:  KQQKGLUSYBGQKB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4786575

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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
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1650 (1118 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 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: 495.58Molecular Weight (Monoisotopic): 495.2158AlogP: 6.40#Rotatable Bonds: 7
Polar Surface Area: 81.07Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.03CX LogD: 5.03
Aromatic Rings: 5Heavy Atoms: 37QED Weighted: 0.26Np Likeness Score: -0.32

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