ID: ALA3099717

Max Phase: Preclinical

Molecular Formula: C26H29N5O2

Molecular Weight: 443.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OC(=O)N([C@H]2CC[C@@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20+,22-/m0/s1

Standard InChI Key:  QTAONPFQLNZKSD-WEYGHZABSA-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: 443.55

Molecular Weight (Monoisotopic): 443.2321

AlogP: 5.12

#Rotatable Bonds: 4

Polar Surface Area: 94.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.98

CX LogP: 4.48

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -0.08

References

1. Huang H, Guzman-Perez A, Acquaviva L, Berry V, Bregman H, Dovey J, Gunaydin H, Huang X, Huang L, Saffran D, Serafino R, Schneider S, Wilson C, DiMauro EF..  (2013)  Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.,  4  (12): [PMID:24900633] [10.1021/ml4003315]

2.  (2016)  Oxazolidinone compounds and derivatives thereof, 

Source

Source(2):

• Scientific Literature
• BindingDB Database