NA

ID: ALA3769461

Chembl Id: CHEMBL3769461

PubChem CID: 11989101

Max Phase: Preclinical

Molecular Formula: C25H23F3N6O

Molecular Weight: 480.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12

Standard InChI:  InChI=1S/C25H23F3N6O/c1-32-23(35)20-21(29-17-6-3-2-4-7-17)33(14-15-10-12-16(13-11-15)25(26,27)28)31-22(20)34-19-9-5-8-18(19)30-24(32)34/h2-4,6-7,10-13,18-19,29H,5,8-9,14H2,1H3/t18-,19+/m1/s1

Standard InChI Key:  OUNXNLRJDVSZSN-MOPGFXCFSA-N

Alternative Forms

1. Parent:

   

   ALA3769461

   CID 11989101

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: 480.49

Molecular Weight (Monoisotopic): 480.1885

AlogP: 4.88

#Rotatable Bonds: 4

Polar Surface Area: 65.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.82

CX LogP: 6.63

CX LogD: 6.63

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -1.04

References

1. Li P, Zheng H, Zhao J, Zhang L, Yao W, Zhu H, Beard JD, Ida K, Lane W, Snell G, Sogabe S, Heyser CJ, Snyder GL, Hendrick JP, Vanover KE, Davis RE, Wennogle LP..  (2016)  Discovery of Potent and Selective Inhibitors of Phosphodiesterase 1 for the Treatment of Cognitive Impairment Associated with Neurodegenerative and Neuropsychiatric Diseases.,  59  (3): [PMID:26789933] [10.1021/acs.jmedchem.5b01751]

Source

Source(1):

• Scientific Literature