ID: ALA2425800

Max Phase: Preclinical

Molecular Formula: C12H18N4OS

Molecular Weight: 266.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC1CCCC1)Nc1nnc2n1CCS2

Standard InChI:  InChI=1S/C12H18N4OS/c17-10(6-5-9-3-1-2-4-9)13-11-14-15-12-16(11)7-8-18-12/h9H,1-8H2,(H,13,14,17)

Standard InChI Key:  GNNYYUFPAQKZRD-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: 266.37

Molecular Weight (Monoisotopic): 266.1201

AlogP: 2.29

#Rotatable Bonds: 4

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.56

CX Basic pKa: 0.41

CX LogP: 2.22

CX LogD: 2.20

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.91

Np Likeness Score: -1.52

References

1. Shultz MD, Majumdar D, Chin DN, Fortin PD, Feng Y, Gould T, Kirby CA, Stams T, Waters NJ, Shao W..  (2013)  Structure-efficiency relationship of [1,2,4]triazol-3-ylamines as novel nicotinamide isosteres that inhibit tankyrases.,  56  (17): [PMID:23879431] [10.1021/jm400826j]

2. 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]

3. Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J..  (2021)  Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer.,  64  (8.0): [PMID:33822624] [10.1021/acs.jmedchem.0c01799]

Source

Source(1):

• Scientific Literature