ID: ALA3403370

Max Phase: Preclinical

Molecular Formula: C20H30N4O2S

Molecular Weight: 390.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H30N4O2S/c1-6-24-19(26)18-17(22-20(24)21-13(4)5)15(11-27-18)14-7-8-23(10-14)16(25)9-12(2)3/h11-14H,6-10H2,1-5H3,(H,21,22)

Standard InChI Key:  IEEUPGCMNMSTBL-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: 390.55

Molecular Weight (Monoisotopic): 390.2089

AlogP: 3.66

#Rotatable Bonds: 6

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: 4.00

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -1.51

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