ID: ALA5272583

Max Phase: Preclinical

Molecular Formula: C18H22N4O2

Molecular Weight: 326.40

Representations

Canonical SMILES:  CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccccc1

Standard InChI:  InChI=1S/C18H22N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,19,20,21)/t13?,15-/m1/s1

Standard InChI Key:  CUTPLPKYQGWUBC-AWKYBWMHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 326.40

Molecular Weight (Monoisotopic): 326.1743

AlogP: 3.63

#Rotatable Bonds: 5

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.98

CX Basic pKa: 3.04

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: -0.85

References

1. Levell JR, Caferro T, Chenail G, Dix I, Dooley J, Firestone B, Fortin PD, Giraldes J, Gould T, Growney JD, Jones MD, Kulathila R, Lin F, Liu G, Mueller A, van der Plas S, Slocum K, Smith T, Terranova R, Touré BB, Tyagi V, Wagner T, Xie X, Xu M, Yang FS, Zhou LX, Pagliarini R, Cho YS..  (2017)  Optimization of 3-Pyrimidin-4-yl-oxazolidin-2-ones as Allosteric and Mutant Specific Inhibitors of IDH1.,  8  (2): [PMID:28197303] [10.1021/acsmedchemlett.6b00334]

Source

Source(1):

• Scientific Literature