ID: ALA4763327

Max Phase: Preclinical

Molecular Formula: C16H19N5O3

Molecular Weight: 329.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CNc1nc(OCCOC)nc2c1[nH]c(=O)n2Cc1ccccc1

Standard InChI:  InChI=1S/C16H19N5O3/c1-17-13-12-14(20-15(19-13)24-9-8-23-2)21(16(22)18-12)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,22)(H,17,19,20)

Standard InChI Key:  OSILWVXKFRDCIL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 329.36

Molecular Weight (Monoisotopic): 329.1488

AlogP: 1.23

#Rotatable Bonds: 7

Polar Surface Area: 94.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.31

CX Basic pKa: 2.68

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.17

References

1. Kettle JG,Alwan H,Bista M,Breed J,Davies NL,Eckersley K,Fillery S,Foote KM,Goodwin L,Jones DR,Käck H,Lau A,Nissink JW,Read J,Scott JS,Taylor B,Walker G,Wissler L,Wylot M.  (2016)  Potent and Selective Inhibitors of MTH1 Probe Its Role in Cancer Cell Survival.,  59  (6): [PMID:26878898] [10.1021/acs.jmedchem.5b01760]

Source

Source(1):

• Scientific Literature