3-(2-amino-5-methylpyrimidin-4-yloxy)-2,2-dimethylpropan-1-ol

ID: ALA3780032

Chembl Id: CHEMBL3780032

PubChem CID: 122516793

Max Phase: Preclinical

Molecular Formula: C10H17N3O2

Molecular Weight: 211.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc(N)nc1OCC(C)(C)CO

Standard InChI:  InChI=1S/C10H17N3O2/c1-7-4-12-9(11)13-8(7)15-6-10(2,3)5-14/h4,14H,5-6H2,1-3H3,(H2,11,12,13)

Standard InChI Key:  KSDLEEOLOILXMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780032

   ---

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

Calculated Properties

Molecular Weight: 211.26

Molecular Weight (Monoisotopic): 211.1321

AlogP: 0.76

#Rotatable Bonds: 4

Polar Surface Area: 81.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.80

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -0.46

References

1. Petrocchi A, Leo E, Reyna NJ, Hamilton MM, Shi X, Parker CA, Mseeh F, Bardenhagen JP, Leonard P, Cross JB, Huang S, Jiang Y, Cardozo M, Draetta G, Marszalek JR, Toniatti C, Jones P, Lewis RT..  (2016)  Identification of potent and selective MTH1 inhibitors.,  26  (6): [PMID:26898335] [10.1016/j.bmcl.2016.02.026]

Source

Source(1):

• Scientific Literature