ID: ALA3426595

Max Phase: Preclinical

Molecular Formula: C22H29N5O3

Molecular Weight: 411.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c(C)nn3c(NCCNC(=O)C(C)C)cc(C)nc23)cc1OC

Standard InChI:  InChI=1S/C22H29N5O3/c1-13(2)22(28)24-10-9-23-19-11-14(3)25-21-20(15(4)26-27(19)21)16-7-8-17(29-5)18(12-16)30-6/h7-8,11-13,23H,9-10H2,1-6H3,(H,24,28)

Standard InChI Key:  DNJZVYYJYOBRHR-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: 411.51

Molecular Weight (Monoisotopic): 411.2270

AlogP: 3.21

#Rotatable Bonds: 8

Polar Surface Area: 89.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.51

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.31

References

1. Mejdrová I, Chalupská D, Kögler M, Šála M, Plačková P, Baumlová A, Hřebabecký H, Procházková E, Dejmek M, Guillon R, Strunin D, Weber J, Lee G, Birkus G, Mertlíková-Kaiserová H, Boura E, Nencka R..  (2015)  Highly Selective Phosphatidylinositol 4-Kinase IIIβ Inhibitors and Structural Insight into Their Mode of Action.,  58  (9): [PMID:25897704] [10.1021/acs.jmedchem.5b00499]

Source

Source(1):

• Scientific Literature