ID: ALA5207601

Max Phase: Preclinical

Molecular Formula: C44H46N8O6

Molecular Weight: 782.90

Representations

Canonical SMILES:  CCc1cc2c(cc1N1CCN(CC(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O

Standard InChI:  InChI=1S/C44H46N8O6/c1-4-26-21-29-30(44(2,3)40-38(39(29)55)27-11-10-25(23-45)20-32(27)48-40)22-34(26)51-18-16-50(17-19-51)24-36(54)47-15-6-5-14-46-31-9-7-8-28-37(31)43(58)52(42(28)57)33-12-13-35(53)49-41(33)56/h7-11,20-22,33,46,48H,4-6,12-19,24H2,1-3H3,(H,47,54)(H,49,53,56)

Standard InChI Key:  CLQXJOQUTRXAJD-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: 782.90

Molecular Weight (Monoisotopic): 782.3540

AlogP: 4.00

#Rotatable Bonds: 11

Polar Surface Area: 187.81

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.49

CX Basic pKa: 5.55

CX LogP: 4.37

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.13

Np Likeness Score: -0.50

References

1. Xie S, Sun Y, Liu Y, Li X, Li X, Zhong W, Zhan F, Zhu J, Yao H, Yang DH, Chen ZS, Xu J, Xu S..  (2021)  Development of Alectinib-Based PROTACs as Novel Potent Degraders of Anaplastic Lymphoma Kinase (ALK).,  64  (13.0): [PMID:34176264] [10.1021/acs.jmedchem.1c00270]

Source

Source(1):

• Scientific Literature