ID: ALA5205234

Max Phase: Preclinical

Molecular Formula: C40H41N11O4

Molecular Weight: 739.84

Representations

Canonical SMILES:  Nc1nc(Nc2ccc(CNC(=O)CCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1cc2c(nn1)-c1ccccc1CCC2

Standard InChI:  InChI=1S/C40H41N11O4/c41-39-46-40(49-51(39)33-21-26-9-5-8-25-7-1-2-10-28(25)36(26)48-47-33)44-27-16-14-24(15-17-27)22-43-34(52)13-3-4-20-42-31-12-6-11-29-30(31)23-50(38(29)55)32-18-19-35(53)45-37(32)54/h1-2,6-7,10-12,14-17,21,32,42H,3-5,8-9,13,18-20,22-23H2,(H,43,52)(H,45,53,54)(H3,41,44,46,49)

Standard InChI Key:  FCNBVZZIMBCVKW-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: 739.84

Molecular Weight (Monoisotopic): 739.3343

AlogP: 4.20

#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: 3.39

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.09

Np Likeness Score: -0.83

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