ID: ALA3102946

Max Phase: Preclinical

Molecular Formula: C23H22N2O4

Molecular Weight: 390.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c(OC)c1

Standard InChI:  InChI=1S/C23H22N2O4/c1-26-16-6-7-17(21(11-16)28-3)15-9-18-19(13-25-23(18)24-12-15)14-5-8-20(27-2)22(10-14)29-4/h5-13H,1-4H3,(H,24,25)

Standard InChI Key:  RYIPFFFNGKQOMG-UHFFFAOYSA-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): 390.1580

AlogP: 4.93

#Rotatable Bonds: 6

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.85

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.23

References

1. Gourdain S, Dairou J, Denhez C, Bui LC, Rodrigues-Lima F, Janel N, Delabar JM, Cariou K, Dodd RH..  (2013)  Development of DANDYs, new 3,5-diaryl-7-azaindoles demonstrating potent DYRK1A kinase inhibitory activity.,  56  (23): [PMID:24188002] [10.1021/jm401049v]

2. Lee S, Lee H, Kim J, Lee S, Kim SJ, Choi BS, Hong SS, Hong S..  (2014)  Development and biological evaluation of potent and selective c-KIT(D816V) inhibitors.,  57  (15): [PMID:25004409] [10.1021/jm500413g]

Source

Source(1):

• Scientific Literature