ID: ALA3403364

Max Phase: Preclinical

Molecular Formula: C19H30N4OS

Molecular Weight: 362.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H30N4OS/c1-6-23-18(24)17-16(21-19(23)20-12(2)3)15(11-25-17)14-7-9-22(10-8-14)13(4)5/h11-14H,6-10H2,1-5H3,(H,20,21)

Standard InChI Key:  YNGPOAAIQGLOLT-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: 362.54

Molecular Weight (Monoisotopic): 362.2140

AlogP: 3.89

#Rotatable Bonds: 5

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.47

CX LogP: 3.30

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.88

Np Likeness Score: -1.45

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