ID: ALA5281535

Max Phase: Preclinical

Molecular Formula: C20H26N4O4

Molecular Weight: 386.45

Representations

Canonical SMILES:  COc1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1OC

Standard InChI:  InChI=1S/C20H26N4O4/c1-12(2)15-11-28-20(25)24(15)18-8-9-21-19(23-18)22-13(3)14-6-7-16(26-4)17(10-14)27-5/h6-10,12-13,15H,11H2,1-5H3,(H,21,22,23)/t13-,15+/m0/s1

Standard InChI Key:  NIXWPEDNSULKIR-DZGCQCFKSA-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: 386.45

Molecular Weight (Monoisotopic): 386.1954

AlogP: 3.65

#Rotatable Bonds: 7

Polar Surface Area: 85.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.98

CX Basic pKa: 3.04

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -0.65

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