ID: ALA3403371

Max Phase: Preclinical

Molecular Formula: C22H26N4O2S

Molecular Weight: 410.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccc4)C3)csc2c1=O

Standard InChI:  InChI=1S/C22H26N4O2S/c1-4-26-21(28)19-18(24-22(26)23-14(2)3)17(13-29-19)16-10-11-25(12-16)20(27)15-8-6-5-7-9-15/h5-9,13-14,16H,4,10-12H2,1-3H3,(H,23,24)

Standard InChI Key:  LDDQCPUHJNDZLS-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: 410.54

Molecular Weight (Monoisotopic): 410.1776

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.96

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.58

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