ID: ALA2019104

Max Phase: Preclinical

Molecular Formula: C23H29N5O2S

Molecular Weight: 439.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N2CCCNCC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C23H29N5O2S/c1-30-18-14-16(28-12-5-10-24-11-13-28)8-9-17(18)21-25-22(29)19-20(27-31-23(19)26-21)15-6-3-2-4-7-15/h8-9,14-15,24H,2-7,10-13H2,1H3,(H,25,26,29)

Standard InChI Key:  UZUDVFPSKOVACF-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: 439.59

Molecular Weight (Monoisotopic): 439.2042

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 83.14

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa: 9.76

CX LogP: 2.61

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.07

References

1. Banerjee A, Yadav PS, Bajpai M, Sangana RR, Gullapalli S, Gudi GS, Gharat LA..  (2012)  Isothiazole and isoxazole fused pyrimidones as PDE7 inhibitors: SAR and pharmacokinetic evaluation.,  22  (9): [PMID:22487174] [10.1016/j.bmcl.2012.03.025]

Source

Source(1):

• Scientific Literature