ID: ALA5206841

Max Phase: Preclinical

Molecular Formula: C36H35N11O4

Molecular Weight: 685.75

Representations

Canonical SMILES:  Nc1nc(Nc2ccc(CNC(=O)CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1

Standard InChI:  InChI=1S/C36H35N11O4/c37-35-42-36(45-47(35)30-17-15-27(43-44-30)23-6-2-1-3-7-23)40-24-13-11-22(12-14-24)20-39-31(48)10-5-19-38-28-9-4-8-25-26(28)21-46(34(25)51)29-16-18-32(49)41-33(29)50/h1-4,6-9,11-15,17,29,38H,5,10,16,18-21H2,(H,39,48)(H,41,49,50)(H3,37,40,42,45)

Standard InChI Key:  HHLKXRVRLAEGAS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 685.75

Molecular Weight (Monoisotopic): 685.2873

AlogP: 3.32

#Rotatable Bonds: 12

Polar Surface Area: 202.15

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.11

CX Basic pKa: 3.42

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: -1.09

References

1. Shi W, Feng Z, Chi F, Zhou J, Qiu Q, Jiang Y, Chen S, Zhong Y, Jia H, Huang W, Qian H..  (2022)  Structure-based discovery of receptor tyrosine kinase AXL degraders with excellent anti-tumor activity by selectively degrading AXL and inducing methuosis.,  234  [PMID:35279611] [10.1016/j.ejmech.2022.114253]

Source

Source(1):

• Scientific Literature