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12-(4-(4-Methylpiperazin-1-yl)butyl)-7,13-dioxo-12,13-dihydro-7H-indolo[3,2-j]phenanthridine 5-Oxide

ID: ALA5201777

PubChem CID: 168292109

Max Phase: Preclinical

Molecular Formula: C28H28N4O3

Molecular Weight: 468.56

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCCn2c3c(c4ccccc42)C(=O)c2c[n+]([O-])c4ccccc4c2C3=O)CC1

Standard InChI:  InChI=1S/C28H28N4O3/c1-29-14-16-30(17-15-29)12-6-7-13-31-22-10-4-2-8-19(22)25-26(31)28(34)24-20-9-3-5-11-23(20)32(35)18-21(24)27(25)33/h2-5,8-11,18H,6-7,12-17H2,1H3

Standard InChI Key:  HFFXLSRLYVSWTQ-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  15   1  27  -1
M  END

Alternative Forms

  1. Parent:

    ALA5201777

    ---

Associated Targets(Human)

SH-SY5Y (11521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A-375 (9258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK-293T (167025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TOP1 Tclin DNA topoisomerase I (7553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 468.56Molecular Weight (Monoisotopic): 468.2161AlogP: 3.23#Rotatable Bonds: 5
Polar Surface Area: 72.49Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.88CX LogP: 2.66CX LogD: 2.06
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.23Np Likeness Score: -0.12

References

1. Yang X, Wang ZP, Xiang S, Wang D, Zhao Y, Luo D, Qiu Y, Huang C, Guo J, Dai Y, Zhang SL, He Y..  (2022)  Optimization of the Natural Product Calothrixin A to Discover Novel Dual Topoisomerase I and II Inhibitors with Improved Anticancer Activity.,  65  (11.0): [PMID:35612499] [10.1021/acs.jmedchem.2c00615]

Source