ID: ALA3403363

Max Phase: Preclinical

Molecular Formula: C16H24N4OS

Molecular Weight: 320.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(NC(C)C)nc2c(C3CCNCC3)csc2c1=O

Standard InChI:  InChI=1S/C16H24N4OS/c1-4-20-15(21)14-13(19-16(20)18-10(2)3)12(9-22-14)11-5-7-17-8-6-11/h9-11,17H,4-8H2,1-3H3,(H,18,19)

Standard InChI Key:  FXYQZLNVCGENKX-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: 320.46

Molecular Weight (Monoisotopic): 320.1671

AlogP: 2.77

#Rotatable Bonds: 4

Polar Surface Area: 58.95

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.92

CX LogP: 2.15

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -1.04

References

1. Endo Y, Kawai K, Asano T, Amano S, Asanuma Y, Sawada K, Onodera Y, Ueo N, Takahashi N, Sonoda Y, Kamei N, Irie T..  (2015)  2-(Isopropylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivatives as selective phosphodiesterase 7 inhibitors with potent in vivo efficacy.,  25  (9): [PMID:25866242] [10.1016/j.bmcl.2015.03.031]

Source

Source(1):

• Scientific Literature