ID: ALA3426601

Max Phase: Preclinical

Molecular Formula: C20H25ClN6O3S

Molecular Weight: 464.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)NC(C)C)c3)c(C)nc12

Standard InChI:  InChI=1S/C20H25ClN6O3S/c1-12(2)26-31(29,30)16-7-5-6-15(10-16)19-13(3)24-20-17(11-18(21)25-27(19)20)23-9-8-22-14(4)28/h5-7,10-12,23,26H,8-9H2,1-4H3,(H,22,28)

Standard InChI Key:  GRXNKBNXVBDVRK-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: 464.98

Molecular Weight (Monoisotopic): 464.1397

AlogP: 2.59

#Rotatable Bonds: 8

Polar Surface Area: 117.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.01

CX Basic pKa: 3.16

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.74

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