ID: ALA4760412

Max Phase: Preclinical

Molecular Formula: C32H32N6O6

Molecular Weight: 596.64

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1

Standard InChI:  InChI=1S/C32H32N6O6/c33-22-8-3-4-9-23(22)36-29(41)19-12-14-20(15-13-19)35-26(39)11-2-1-5-18-34-24-10-6-7-21-28(24)32(44)38(31(21)43)25-16-17-27(40)37-30(25)42/h3-4,6-10,12-15,25,34H,1-2,5,11,16-18,33H2,(H,35,39)(H,36,41)(H,37,40,42)

Standard InChI Key:  PZFYWPRLDKIIHM-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: 596.64

Molecular Weight (Monoisotopic): 596.2383

AlogP: 3.53

#Rotatable Bonds: 11

Polar Surface Area: 179.80

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 3.24

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -0.78

References

1. Cao F,de Weerd S,Chen D,Zwinderman MRH,van der Wouden PE,Dekker FJ.  (2020)  Induced protein degradation of histone deacetylases 3 (HDAC3) by proteolysis targeting chimera (PROTAC).,  208  [PMID:32971411] [10.1016/j.ejmech.2020.112800]

Source

Source(1):

• Scientific Literature