ID: ALA4098282

Max Phase: Preclinical

Molecular Formula: C20H18F3N7

Molecular Weight: 413.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  [3H]C([3H])([3H])n1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CCC3)ncnc21

Standard InChI:  InChI=1S/C20H18F3N7/c1-28-17(12-4-6-13(7-5-12)20(21,22)23)14(10-26-28)16-15-18(29(2)27-16)24-11-25-19(15)30-8-3-9-30/h4-7,10-11H,3,8-9H2,1-2H3/i2T3

Standard InChI Key:  SHAVEYUXRBIMLA-BHTRQJOGSA-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: 413.41

Molecular Weight (Monoisotopic): 413.1576

AlogP: 3.66

#Rotatable Bonds: 3

Polar Surface Area: 64.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.39

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.61

References

1. Helal CJ, Arnold EP, Boyden TL, Chang C, Chappie TA, Fennell KF, Forman MD, Hajos M, Harms JF, Hoffman WE, Humphrey JM, Kang Z, Kleiman RJ, Kormos BL, Lee CW, Lu J, Maklad N, McDowell L, Mente S, O'Connor RE, Pandit J, Piotrowski M, Schmidt AW, Schmidt CJ, Ueno H, Verhoest PR, Yang EX..  (2017)  Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.,  60  (13): [PMID:28574706] [10.1021/acs.jmedchem.7b00397]

Source

Source(1):

• Scientific Literature