ID: ALA4211308

Max Phase: Preclinical

Molecular Formula: C26H28N10

Molecular Weight: 480.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1

Standard InChI:  InChI=1S/C26H28N10/c1-27-26-29-15-23-24(20-7-9-22(10-8-20)34-13-11-28-12-14-34)32-36(25(23)30-26)18-21-17-35(33-31-21)16-19-5-3-2-4-6-19/h2-10,15,17,28H,11-14,16,18H2,1H3,(H,27,29,30)

Standard InChI Key:  UYWDDAKIGJTMMG-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: 480.58

Molecular Weight (Monoisotopic): 480.2498

AlogP: 2.63

#Rotatable Bonds: 7

Polar Surface Area: 101.61

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.86

CX LogP: 3.20

CX LogD: 1.73

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.79

References

1. Myers SH, Temps C, Houston DR, Brunton VG, Unciti-Broceta A..  (2018)  Development of Potent Inhibitors of Receptor Tyrosine Kinases by Ligand-Based Drug Design and Target-Biased Phenotypic Screening.,  61  (5): [PMID:29466002] [10.1021/acs.jmedchem.7b01605]

Source

Source(1):

• Scientific Literature