ID: ALA5196494

Max Phase: Preclinical

Molecular Formula: C35H41N11O4

Molecular Weight: 679.79

Representations

Canonical SMILES:  Nc1nc(NCCNC(=O)CCCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1ccc(-c2ccccc2)nn1

Standard InChI:  InChI=1S/C35H41N11O4/c36-34-41-35(44-46(34)29-17-15-26(42-43-29)23-10-5-4-6-11-23)39-21-20-38-30(47)14-7-2-1-3-8-19-37-27-13-9-12-24-25(27)22-45(33(24)50)28-16-18-31(48)40-32(28)49/h4-6,9-13,15,17,28,37H,1-3,7-8,14,16,18-22H2,(H,38,47)(H,40,48,49)(H3,36,39,41,44)

Standard InChI Key:  FZUHYNOPZMOKBL-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: 679.79

Molecular Weight (Monoisotopic): 679.3343

AlogP: 3.05

#Rotatable Bonds: 16

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: 11.61

CX Basic pKa: 3.14

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: -0.92

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