ID: ALA4084855

Max Phase: Preclinical

Molecular Formula: C21H24N6O2

Molecular Weight: 392.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1

Standard InChI:  InChI=1S/C21H24N6O2/c1-15-13-26(16-4-6-17(29-3)7-5-16)10-11-27(15)21-24-19(12-20(28)25(21)2)18-8-9-22-14-23-18/h4-9,12,14-15H,10-11,13H2,1-3H3/t15-/m1/s1

Standard InChI Key:  QCXVUWZBKUVOCY-OAHLLOKOSA-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: 392.46

Molecular Weight (Monoisotopic): 392.1961

AlogP: 1.96

#Rotatable Bonds: 4

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.17

CX LogP: 1.74

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.18

References

1. Kohara T, Nakayama K, Watanabe K, Kusaka SI, Sakai D, Tanaka H, Fukunaga K, Sunada S, Nabeno M, Saito KI, Eguchi JI, Mori A, Tanaka S, Bessho T, Takiguchi-Hayashi K, Horikawa T..  (2017)  Discovery of novel 2-(4-aryl-2-methylpiperazin-1-yl)-pyrimidin-4-ones as glycogen synthase kinase-3β inhibitors.,  27  (16): [PMID:28712706] [10.1016/j.bmcl.2017.06.077]

Source

Source(1):

• Scientific Literature