ID: ALA4229210

Max Phase: Preclinical

Molecular Formula: C30H29FN6O3

Molecular Weight: 540.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCCc3ccccc3)c2)NC(=O)N1

Standard InChI:  InChI=1S/C30H29FN6O3/c1-18-27(29(39)35-23-9-11-25-22(16-23)17-33-37-25)28(36-30(40)34-18)21-7-10-24(31)20(15-21)8-12-26(38)32-14-13-19-5-3-2-4-6-19/h2-7,9-11,15-17,28H,8,12-14H2,1H3,(H,32,38)(H,33,37)(H,35,39)(H2,34,36,40)

Standard InChI Key:  PWXKFBLJDGXQBF-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: 540.60

Molecular Weight (Monoisotopic): 540.2285

AlogP: 4.26

#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: 12.03

CX Basic pKa: 1.71

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.61

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