ID: ALA5208294

Max Phase: Preclinical

Molecular Formula: C35H39N11O4

Molecular Weight: 677.77

Representations

Canonical SMILES:  Nc1nc(NCCNC(=O)CCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1cc2c(nn1)-c1ccccc1CCC2

Standard InChI:  InChI=1S/C35H39N11O4/c36-34-41-35(44-46(34)28-19-22-9-5-8-21-7-1-2-10-23(21)31(22)43-42-28)39-18-17-38-29(47)13-3-4-16-37-26-12-6-11-24-25(26)20-45(33(24)50)27-14-15-30(48)40-32(27)49/h1-2,6-7,10-12,19,27,37H,3-5,8-9,13-18,20H2,(H,38,47)(H,40,48,49)(H3,36,39,41,44)

Standard InChI Key:  ANKROASJOOUVQF-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: 677.77

Molecular Weight (Monoisotopic): 677.3186

AlogP: 2.37

#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: 3.31

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -0.78

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