(1-Methyl-1H-imidazol-4-yl)(4-(4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl)piperazin-1-yl)methanone

ID: ALA4060134

Chembl Id: CHEMBL4060134

PubChem CID: 73388373

Max Phase: Preclinical

Molecular Formula: C24H22N10O2

Molecular Weight: 482.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cnc(C(=O)N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)c1

Standard InChI:  InChI=1S/C24H22N10O2/c1-31-14-19(25-15-31)24(36)33-12-10-32(11-13-33)23(35)16-6-8-17(9-7-16)26-21-22-28-29-30-34(22)20-5-3-2-4-18(20)27-21/h2-9,14-15H,10-13H2,1H3,(H,26,27)

Standard InChI Key:  YFNNDVKJUPAWSW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4060134

   [4-(1-Methylimidazole-4-carbonyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 482.51

Molecular Weight (Monoisotopic): 482.1927

AlogP: 1.75

#Rotatable Bonds: 4

Polar Surface Area: 126.44

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.41

CX Basic pKa: 3.35

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.74

References

1. Thomson DW, Wagner AJ, Bantscheff M, Benson RE, Dittus L, Duempelfeld B, Drewes G, Krause J, Moore JT, Mueller K, Poeckel D, Rau C, Salzer E, Shewchuk L, Hopf C, Emery JG, Muelbaier M..  (2017)  Discovery of a Highly Selective Tankyrase Inhibitor Displaying Growth Inhibition Effects against a Diverse Range of Tumor Derived Cell Lines.,  60  (13): [PMID:28591512] [10.1021/acs.jmedchem.7b00137]

Source

Source(1):

• Scientific Literature