ID: ALA5200544

Max Phase: Preclinical

Molecular Formula: C31H33N11O4

Molecular Weight: 623.68

Representations

Canonical SMILES:  Nc1nc(NCCNC(=O)CCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1ccc(-c2ccccc2)nn1

Standard InChI:  InChI=1S/C31H33N11O4/c32-30-37-31(40-42(30)25-13-11-22(38-39-25)19-6-2-1-3-7-19)35-17-16-34-26(43)10-5-15-33-23-9-4-8-20-21(23)18-41(29(20)46)24-12-14-27(44)36-28(24)45/h1-4,6-9,11,13,24,33H,5,10,12,14-18H2,(H,34,43)(H,36,44,45)(H3,32,35,37,40)

Standard InChI Key:  UNNSCNKCWPYRPP-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: 623.68

Molecular Weight (Monoisotopic): 623.2717

AlogP: 1.49

#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: 11.61

CX Basic pKa: 3.35

CX LogP: 0.65

CX LogD: 0.65

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -1.06

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