ID: ALA4077061

Max Phase: Preclinical

Molecular Formula: C16H12FN5O

Molecular Weight: 309.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cc(F)cc(OCc2cccc3nc(N)nc(N)c23)c1

Standard InChI:  InChI=1S/C16H12FN5O/c17-11-4-9(7-18)5-12(6-11)23-8-10-2-1-3-13-14(10)15(19)22-16(20)21-13/h1-6H,8H2,(H4,19,20,21,22)

Standard InChI Key:  QSISRBIBWYHJGF-UHFFFAOYSA-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: 309.30

Molecular Weight (Monoisotopic): 309.1026

AlogP: 2.38

#Rotatable Bonds: 3

Polar Surface Area: 110.84

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: 6.66

CX LogP: 2.61

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.44

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