ID: ALA3403367

Max Phase: Preclinical

Molecular Formula: C18H26N4O2S

Molecular Weight: 362.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(NC(C)C)nc2c(C3CCCN(C(C)=O)C3)csc2c1=O

Standard InChI:  InChI=1S/C18H26N4O2S/c1-5-22-17(24)16-15(20-18(22)19-11(2)3)14(10-25-16)13-7-6-8-21(9-13)12(4)23/h10-11,13H,5-9H2,1-4H3,(H,19,20)

Standard InChI Key:  VNAHXSARBLNPNV-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: 362.50

Molecular Weight (Monoisotopic): 362.1776

AlogP: 3.02

#Rotatable Bonds: 4

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: 4.14

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.91

Np Likeness Score: -1.42

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