ID: ALA4575121

Max Phase: Preclinical

Molecular Formula: C41H47N9O8

Molecular Weight: 793.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)nn2)cc1

Standard InChI:  InChI=1S/C41H47N9O8/c1-3-4-21-48(25-27-11-13-28(14-12-27)37(52)45-57)41(56)43-29-15-17-31(18-16-29)58-23-7-5-6-22-49-26-30(44-46-49)24-42-33-10-8-9-32-36(33)40(55)50(38(32)53)34-19-20-35(51)47(2)39(34)54/h8-18,26,34,42,57H,3-7,19-25H2,1-2H3,(H,43,56)(H,45,52)

Standard InChI Key:  KXGHZKDMUSERQC-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: 793.88

Molecular Weight (Monoisotopic): 793.3548

AlogP: 4.84

#Rotatable Bonds: 18

Polar Surface Area: 208.40

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.05

CX Basic pKa: 0.59

CX LogP: 4.13

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.05

Np Likeness Score: -1.33

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