4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide

ID: ALA1257010

Chembl Id: CHEMBL1257010

Max Phase: Preclinical

Molecular Formula: C26H21N3O3

Molecular Weight: 423.47

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccnc2c(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)cc3)cccc12

Standard InChI:  InChI=1S/C26H21N3O3/c1-14-11-12-27-23-19(14)3-2-4-20(23)28-24(30)15-7-9-18(10-8-15)29-25(31)21-16-5-6-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+

Standard InChI Key:  BLPUCTSDPCUHQQ-NEAWWFDSSA-N

Alternative Forms

  1. Parent:

    ALA1257010

    ---

Associated Targets(Human)

AXIN2 Tchem Axin-2 (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DLD-1 (17511 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TNKS2 Tchem Tankyrase 1/2 (384 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TNKS2 Tchem Tankyrase-2 (1531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TNKS Tchem Tankyrase-1 (1241 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Danio rerio (3092 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 423.47Molecular Weight (Monoisotopic): 423.1583AlogP: 4.11#Rotatable Bonds: 3
Polar Surface Area: 79.37Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.18CX LogP: 3.47CX LogD: 3.47
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.51Np Likeness Score: -1.03

References

1. Chen B, Dodge ME, Tang W, Lu J, Ma Z, Fan CW, Wei S, Hao W, Kilgore J, Williams NS, Roth MG, Amatruda JF, Chen C, Lum L..  (2009)  Small molecule-mediated disruption of Wnt-dependent signaling in tissue regeneration and cancer.,  (2): [PMID:19125156] [10.1038/nchembio.137]
2. Bregman H, Gunaydin H, Gu Y, Schneider S, Wilson C, DiMauro EF, Huang X..  (2013)  Discovery of a class of novel tankyrase inhibitors that bind to both the nicotinamide pocket and the induced pocket.,  56  (3): [PMID:23316926] [10.1021/jm301607v]
3. Hua Z, Bregman H, Buchanan JL, Chakka N, Guzman-Perez A, Gunaydin H, Huang X, Gu Y, Berry V, Liu J, Teffera Y, Huang L, Egge B, Emkey R, Mullady EL, Schneider S, Andrews PS, Acquaviva L, Dovey J, Mishra A, Newcomb J, Saffran D, Serafino R, Strathdee CA, Turci SM, Stanton M, Wilson C, Dimauro EF..  (2013)  Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.,  56  (24): [PMID:24294969] [10.1021/jm401317z]

Source