ID: ALA3403365

Max Phase: Preclinical

Molecular Formula: C21H27N5OS

Molecular Weight: 397.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(NC(C)C)nc2c(C3CCN(c4ccccn4)CC3)csc2c1=O

Standard InChI:  InChI=1S/C21H27N5OS/c1-4-26-20(27)19-18(24-21(26)23-14(2)3)16(13-28-19)15-8-11-25(12-9-15)17-7-5-6-10-22-17/h5-7,10,13-15H,4,8-9,11-12H2,1-3H3,(H,23,24)

Standard InChI Key:  RSTAFNGCTLDAPB-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: 397.55

Molecular Weight (Monoisotopic): 397.1936

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.45

CX LogP: 3.80

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.77

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