ID: ALA4458338

Max Phase: Preclinical

Molecular Formula: C41H46N8O8

Molecular Weight: 778.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(OCCCCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1

Standard InChI:  InChI=1S/C41H46N8O8/c1-3-4-21-47(25-27-11-13-28(14-12-27)40(54)56-2)41(55)43-29-15-17-31(18-16-29)57-23-7-5-6-22-48-26-30(45-46-48)24-42-33-10-8-9-32-36(33)39(53)49(38(32)52)34-19-20-35(50)44-37(34)51/h8-18,26,34,42H,3-7,19-25H2,1-2H3,(H,43,55)(H,44,50,51)

Standard InChI Key:  AEELVLOYVCNYOX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 778.87

Molecular Weight (Monoisotopic): 778.3439

AlogP: 5.16

#Rotatable Bonds: 18

Polar Surface Area: 194.16

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 0.59

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.07

Np Likeness Score: -1.26

References

1. Wu H, Yang K, Zhang Z, Leisten ED, Li Z, Xie H, Liu J, Smith KA, Novakova Z, Barinka C, Tang W..  (2019)  Development of Multifunctional Histone Deacetylase 6 Degraders with Potent Antimyeloma Activity.,  62  (15): [PMID:31271281] [10.1021/acs.jmedchem.9b00516]

Source

Source(1):

• Scientific Literature