ID: ALA4218369

Max Phase: Preclinical

Molecular Formula: C26H29N11

Molecular Weight: 495.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1

Standard InChI:  InChI=1S/C26H29N11/c1-27-26-29-15-22-24(20-8-9-23(28-14-20)35-12-10-34(2)11-13-35)32-37(25(22)30-26)18-21-17-36(33-31-21)16-19-6-4-3-5-7-19/h3-9,14-15,17H,10-13,16,18H2,1-2H3,(H,27,29,30)

Standard InChI Key:  CXISENKPXGMZEE-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: 495.60

Molecular Weight (Monoisotopic): 495.2607

AlogP: 2.37

#Rotatable Bonds: 7

Polar Surface Area: 105.71

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.45

CX LogP: 2.96

CX LogD: 2.63

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -2.06

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