ID: ALA4468399

Max Phase: Preclinical

Molecular Formula: C16H22N6O2S

Molecular Weight: 362.46

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCSC1

Standard InChI:  InChI=1S/C16H22N6O2S/c1-10(15(24)21-6-7-25-9-21)18-16-19-13-12(14(23)20-16)8-17-22(13)11-4-2-3-5-11/h8,10-11H,2-7,9H2,1H3,(H2,18,19,20,23)/t10-/m1/s1

Standard InChI Key:  AEJMOSGROBUGEO-SNVBAGLBSA-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: 362.46

Molecular Weight (Monoisotopic): 362.1525

AlogP: 1.57

#Rotatable Bonds: 4

Polar Surface Area: 95.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.56

CX Basic pKa: 1.66

CX LogP: 0.60

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -1.70

References

1. Wu Y, Zhou Q, Zhang T, Li Z, Chen YP, Zhang P, Yu YF, Geng H, Tian YJ, Zhang C, Wang Y, Chen JW, Chen Y, Luo HB..  (2019)  Discovery of Potent, Selective, and Orally Bioavailable Inhibitors against Phosphodiesterase-9, a Novel Target for the Treatment of Vascular Dementia.,  62  (8): [PMID:30916555] [10.1021/acs.jmedchem.8b01041]

Source

Source(1):

• Scientific Literature