ID: ALA2419900

Max Phase: Preclinical

Molecular Formula: C14H14N2O3

Molecular Weight: 258.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1

Standard InChI:  InChI=1S/C14H14N2O3/c1-18-10-4-2-9(3-5-10)13-15-12-6-7-19-8-11(12)14(17)16-13/h2-5H,6-8H2,1H3,(H,15,16,17)

Standard InChI Key:  IFAKDKVQOWFNSI-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: 258.28

Molecular Weight (Monoisotopic): 258.1004

AlogP: 1.52

#Rotatable Bonds: 2

Polar Surface Area: 64.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.96

CX Basic pKa: 0.68

CX LogP: 0.68

CX LogD: 0.59

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -0.70

References

1. Shultz MD, Cheung AK, Kirby CA, Firestone B, Fan J, Chen CH, Chen Z, Chin DN, Dipietro L, Fazal A, Feng Y, Fortin PD, Gould T, Lagu B, Lei H, Lenoir F, Majumdar D, Ochala E, Palermo MG, Pham L, Pu M, Smith T, Stams T, Tomlinson RC, Touré BB, Visser M, Wang RM, Waters NJ, Shao W..  (2013)  Identification of NVP-TNKS656: the use of structure-efficiency relationships to generate a highly potent, selective, and orally active tankyrase inhibitor.,  56  (16): [PMID:23844574] [10.1021/jm400807n]

Source

Source(1):

• Scientific Literature