ID: ALA5198449

Max Phase: Preclinical

Molecular Formula: C41H43N11O4

Molecular Weight: 753.87

Representations

Canonical SMILES:  Nc1nc(Nc2ccc(CNC(=O)CCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1cc2c(nn1)-c1ccccc1CCC2

Standard InChI:  InChI=1S/C41H43N11O4/c42-40-47-41(50-52(40)34-22-27-10-6-9-26-8-3-4-11-29(26)37(27)49-48-34)45-28-17-15-25(16-18-28)23-44-35(53)14-2-1-5-21-43-32-13-7-12-30-31(32)24-51(39(30)56)33-19-20-36(54)46-38(33)55/h3-4,7-8,11-13,15-18,22,33,43H,1-2,5-6,9-10,14,19-21,23-24H2,(H,44,53)(H,46,54,55)(H3,42,45,47,50)

Standard InChI Key:  XDHWSJMSRBGBMJ-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: 753.87

Molecular Weight (Monoisotopic): 753.3499

AlogP: 4.59

#Rotatable Bonds: 13

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: 3.22

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: -0.80

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