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11-benzyl-8-tert-butyl-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole

ID: ALA4793812

Chembl Id: CHEMBL4793812

PubChem CID: 162672732

Max Phase: Preclinical

Molecular Formula: C29H31NO

Molecular Weight: 409.57

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc2c3cc(C(C)(C)C)ccc3n(Cc3ccccc3)c2c2c1OC(C)(C)C=C2

Standard InChI:  InChI=1S/C29H31NO/c1-19-16-24-23-17-21(28(2,3)4)12-13-25(23)30(18-20-10-8-7-9-11-20)26(24)22-14-15-29(5,6)31-27(19)22/h7-17H,18H2,1-6H3

Standard InChI Key:  VHWCZQNZTSXSAO-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4793812

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Associated Targets(Human)

MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-8 (3484 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bel-7402 (4577 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BGC-823 (3035 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW1990 (722 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KETR3 (279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A2780 (11979 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A-431 (6446 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

Calculated Properties

Molecular Weight: 409.57Molecular Weight (Monoisotopic): 409.2406AlogP: 7.63#Rotatable Bonds: 2
Polar Surface Area: 14.16Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 8.00CX LogD: 8.00
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.33Np Likeness Score: 0.50

References

1. Liu K,Zang Y,Shen C,Li C,Ma J,Yang J,Sun X,Chen X,Wang N,Zhang D.  (2021)  Synthesis and biological evaluation of pyranocarbazole derivatives as Anti-tumor agents.,  33  [PMID:33316408] [10.1016/j.bmcl.2020.127739]

Source