ID: ALA4084161

Max Phase: Preclinical

Molecular Formula: C12H16N4O2

Molecular Weight: 248.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC[C@H](C)Oc1cccc2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C12H16N4O2/c1-7(6-17-2)18-9-5-3-4-8-10(9)11(13)16-12(14)15-8/h3-5,7H,6H2,1-2H3,(H4,13,14,15,16)/t7-/m0/s1

Standard InChI Key:  PGPIOXDJGNVPMB-ZETCQYMHSA-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: 248.29

Molecular Weight (Monoisotopic): 248.1273

AlogP: 1.21

#Rotatable Bonds: 4

Polar Surface Area: 96.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.61

CX LogP: 1.25

CX LogD: 0.85

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: -0.65

References

1. Gopalsamy A, Narayanan A, Liu S, Parikh MD, Kyne RE, Fadeyi O, Tones MA, Cherry JJ, Nabhan JF, LaRosa G, Petersen DN, Menard C, Foley TL, Noell S, Ren Y, Loria PM, Maglich-Goodwin J, Rong H, Jones LH..  (2017)  Design of Potent mRNA Decapping Scavenger Enzyme (DcpS) Inhibitors with Improved Physicochemical Properties To Investigate the Mechanism of Therapeutic Benefit in Spinal Muscular Atrophy (SMA).,  60  (7): [PMID:28257199] [10.1021/acs.jmedchem.7b00124]

Source

Source(1):

• Scientific Literature