ID: ALA3360416

Max Phase: Preclinical

Molecular Formula: C20H24N6O3

Molecular Weight: 396.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m0/s1

Standard InChI Key:  UBBCZBKJYNXHGT-LBPRGKRZSA-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: 396.45

Molecular Weight (Monoisotopic): 396.1910

AlogP: 2.68

#Rotatable Bonds: 6

Polar Surface Area: 113.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.56

CX Basic pKa: 1.48

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.54

References

1. Shao YX, Huang M, Cui W, Feng LJ, Wu Y, Cai Y, Li Z, Zhu X, Liu P, Wan Y, Ke H, Luo HB..  (2014)  Discovery of a phosphodiesterase 9A inhibitor as a potential hypoglycemic agent.,  57  (24): [PMID:25432025] [10.1021/jm500836h]

Source

Source(1):

• Scientific Literature