5-(Quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl piperidine-4-carboxylate

ID: ALA5197684

Chembl Id: CHEMBL5197684

PubChem CID: 168287806

Max Phase: Preclinical

Molecular Formula: C31H25N3O3

Molecular Weight: 487.56

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(OC1=C(c2cccc3ncccc23)Oc2cc3ccccc3cc2-n2cccc21)C1CCNCC1

Standard InChI:  InChI=1S/C31H25N3O3/c35-31(20-12-15-32-16-13-20)37-30-26-11-5-17-34(26)27-18-21-6-1-2-7-22(21)19-28(27)36-29(30)24-8-3-10-25-23(24)9-4-14-33-25/h1-11,14,17-20,32H,12-13,15-16H2

Standard InChI Key:  LTVVYIXIRDXFED-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5197684

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Associated Targets(Human)

SCC-4 (168 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ca9-22 (362 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KYSE-520 cell line (216 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OE33 (225 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OE19 (171 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TUBB4B Tclin Tubulin (5180 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

NIH3T3 (5395 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

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: 487.56Molecular Weight (Monoisotopic): 487.1896AlogP: 5.94#Rotatable Bonds: 3
Polar Surface Area: 65.38Molecular Species: BASEHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.66CX LogP: 4.68CX LogD: 2.46
Aromatic Rings: 5Heavy Atoms: 37QED Weighted: 0.32Np Likeness Score: -0.32

References

1. Campiani G, Khan T, Ulivieri C, Staiano L, Papulino C, Magnano S, Nathwani S, Ramunno A, Lucena-Agell D, Relitti N, Federico S, Pozzetti L, Carullo G, Casagni A, Brogi S, Vanni F, Galatello P, Ghanim M, McCabe N, Lamponi S, Valoti M, Ibrahim O, O'Sullivan J, Turkington R, Kelly VP, VanWemmel R, Díaz JF, Gemma S, Zisterer D, Altucci L, De Matteis A, Butini S, Benedetti R..  (2022)  Design and synthesis of multifunctional microtubule targeting agents endowed with dual pro-apoptotic and anti-autophagic efficacy.,  235  [PMID:35344902] [10.1016/j.ejmech.2022.114274]

Source