ID: ALA4128062

Max Phase: Preclinical

Molecular Formula: C39H49N9O11

Molecular Weight: 819.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCCCC(=O)N/N=C/c1ccc(OCCOCCOCCOCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)NO

Standard InChI:  InChI=1S/C39H49N9O11/c49-33-15-14-32(37(52)42-33)48-38(53)30-6-5-7-31(36(30)39(48)54)40-25-28-26-47(46-43-28)16-17-56-18-19-57-20-21-58-22-23-59-29-12-10-27(11-13-29)24-41-44-34(50)8-3-1-2-4-9-35(51)45-55/h5-7,10-13,24,26,32,40,55H,1-4,8-9,14-23,25H2,(H,44,50)(H,45,51)(H,42,49,52)/b41-24+

Standard InChI Key:  MXLOXSLUDNZWRS-JBZNKQRISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 819.87

Molecular Weight (Monoisotopic): 819.3552

AlogP: 1.72

#Rotatable Bonds: 26

Polar Surface Area: 254.00

Molecular Species: NEUTRAL

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 1.95

CX LogP: 1.42

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.03

Np Likeness Score: -1.06

References

1. Yang K, Song Y, Xie H, Wu H, Wu YT, Leisten ED, Tang W..  (2018)  Development of the first small molecule histone deacetylase 6 (HDAC6) degraders.,  28  (14): [PMID:29871848] [10.1016/j.bmcl.2018.05.057]

Source

Source(1):

• Scientific Literature