ID: ALA4084953

Max Phase: Preclinical

Molecular Formula: C22H22N4O3

Molecular Weight: 390.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCNCC4)C3=O)c[nH]c2n1

Standard InChI:  InChI=1S/C22H22N4O3/c1-13-2-3-15-14(11-24-22(15)25-13)10-19-20(28)16-4-5-18(27)17(21(16)29-19)12-26-8-6-23-7-9-26/h2-5,10-11,23,27H,6-9,12H2,1H3,(H,24,25)/b19-10-

Standard InChI Key:  MNPGLCAYZJWXPV-GRSHGNNSSA-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: 390.44

Molecular Weight (Monoisotopic): 390.1692

AlogP: 2.60

#Rotatable Bonds: 3

Polar Surface Area: 90.48

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.86

CX Basic pKa: 9.12

CX LogP: 0.58

CX LogD: 0.52

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.58

References

1. Nakano H, Hasegawa T, Kojima H, Okabe T, Nagano T..  (2017)  Design and Synthesis of Potent and Selective PIM Kinase Inhibitors by Targeting Unique Structure of ATP-Binding Pocket.,  8  (5): [PMID:28523101] [10.1021/acsmedchemlett.6b00518]

Source

Source(1):

• Scientific Literature