ID: ALA4087470

Max Phase: Preclinical

Molecular Formula: C23H20N10O

Molecular Weight: 452.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1

Standard InChI:  InChI=1S/C23H20N10O/c34-22(31-12-14-32(15-13-31)23-24-10-3-11-25-23)16-6-8-17(9-7-16)26-20-21-28-29-30-33(21)19-5-2-1-4-18(19)27-20/h1-11H,12-15H2,(H,26,27)

Standard InChI Key:  KDDGVZUMYJMSJB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 452.48

Molecular Weight (Monoisotopic): 452.1822

AlogP: 2.17

#Rotatable Bonds: 4

Polar Surface Area: 117.33

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.41

CX Basic pKa: 3.20

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -2.17

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