ID: ALA4127088

Max Phase: Preclinical

Molecular Formula: C35H41N9O9

Molecular Weight: 731.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCCCC(=O)N/N=C/c1ccc(OCCOCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)NO

Standard InChI:  InChI=1S/C35H41N9O9/c45-29-15-14-28(33(48)38-29)44-34(49)26-6-5-7-27(32(26)35(44)50)36-21-24-22-43(42-39-24)16-17-52-18-19-53-25-12-10-23(11-13-25)20-37-40-30(46)8-3-1-2-4-9-31(47)41-51/h5-7,10-13,20,22,28,36,51H,1-4,8-9,14-19,21H2,(H,40,46)(H,41,47)(H,38,45,48)/b37-20+

Standard InChI Key:  MMWBKRBWGVZFBX-HASSKWOGSA-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: 731.77

Molecular Weight (Monoisotopic): 731.3027

AlogP: 1.68

#Rotatable Bonds: 20

Polar Surface Area: 235.54

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 1.95

CX LogP: 1.52

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.04

Np Likeness Score: -1.18

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