ID: ALA4229149

Max Phase: Preclinical

Molecular Formula: C28H33FN6O3

Molecular Weight: 520.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NC(C)CCCC(C)C)c2)NC(=O)N1

Standard InChI:  InChI=1S/C28H33FN6O3/c1-15(2)6-5-7-16(3)31-26(36)21-13-18(8-10-22(21)29)25-24(17(4)32-28(38)34-25)27(37)33-20-9-11-23-19(12-20)14-30-35-23/h8-16,25H,5-7H2,1-4H3,(H,30,35)(H,31,36)(H,33,37)(H2,32,34,38)

Standard InChI Key:  ISBXHTMEEVYAJR-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: 520.61

Molecular Weight (Monoisotopic): 520.2598

AlogP: 4.91

#Rotatable Bonds: 9

Polar Surface Area: 128.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.01

CX Basic pKa: 1.71

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.55

References

1. Waldschmidt HV, Bouley R, Kirchhoff PD, Lee P, Tesmer JJG, Larsen SD..  (2018)  Utilizing a structure-based docking approach to develop potent G protein-coupled receptor kinase (GRK) 2 and 5 inhibitors.,  28  (9): [PMID:29627263] [10.1016/j.bmcl.2018.03.082]

Source

Source(1):

• Scientific Literature