ID: ALA3593715

Max Phase: Preclinical

Molecular Formula: C18H23N5O

Molecular Weight: 325.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2

Standard InChI:  InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)

Standard InChI Key:  NZSKSXWSNJEOQY-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: 325.42

Molecular Weight (Monoisotopic): 325.1903

AlogP: 1.37

#Rotatable Bonds: 3

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.03

CX Basic pKa: 6.76

CX LogP: 0.97

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.92

Np Likeness Score: -1.63

References

1. Nkizinkiko Y, Suneel Kumar BV, Jeankumar VU, Haikarainen T, Koivunen J, Madhuri C, Yogeeswari P, Venkannagari H, Obaji E, Pihlajaniemi T, Sriram D, Lehtiö L..  (2015)  Discovery of potent and selective nonplanar tankyrase inhibiting nicotinamide mimics.,  23  (15): [PMID:26183543] [10.1016/j.bmc.2015.06.063]

Source

Source(1):

• Scientific Literature