ID: ALA4649493

Max Phase: Preclinical

Molecular Formula: C25H26ClN5O

Molecular Weight: 447.97

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)n1Cc1ccccc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C25H26ClN5O/c1-17(19-11-13-20(26)14-12-19)28-25-29-23-22(15-27-31(23)21-9-5-6-10-21)24(32)30(25)16-18-7-3-2-4-8-18/h2-4,7-8,11-15,17,21H,5-6,9-10,16H2,1H3,(H,28,29)/t17-/m1/s1

Standard InChI Key:  MALBQEMKPLLDHN-QGZVFWFLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 447.97

Molecular Weight (Monoisotopic): 447.1826

AlogP: 5.58

#Rotatable Bonds: 6

Polar Surface Area: 64.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.33

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.59

References

1. Wu Y, Tian YJ, Le ML, Zhang SR, Zhang C, Huang MX, Jiang MY, Zhang B, Luo HB..  (2020)  Discovery of Novel Selective and Orally Bioavailable Phosphodiesterase-1 Inhibitors for the Efficient Treatment of Idiopathic Pulmonary Fibrosis.,  63  (14): [PMID:32603117] [10.1021/acs.jmedchem.0c00711]

2. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE..  (2021)  The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure.,  212  [PMID:33412421] [10.1016/j.ejmech.2020.113123]

Source

Source(1):

• Scientific Literature