ID: ALA4644938

Max Phase: Preclinical

Molecular Formula: C18H20ClN5O

Molecular Weight: 357.85

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m1/s1

Standard InChI Key:  FIUCLBJMUGCQTF-LLVKDONJSA-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: 357.85

Molecular Weight (Monoisotopic): 357.1356

AlogP: 4.06

#Rotatable Bonds: 4

Polar Surface Area: 75.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.59

CX Basic pKa: 1.59

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.58

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