ID: ALA4758471

Max Phase: Preclinical

Molecular Formula: C30H28N6O6

Molecular Weight: 568.59

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1

Standard InChI:  InChI=1S/C30H28N6O6/c31-20-6-1-2-7-21(20)34-27(39)17-10-12-18(13-11-17)33-24(37)9-4-16-32-22-8-3-5-19-26(22)30(42)36(29(19)41)23-14-15-25(38)35-28(23)40/h1-3,5-8,10-13,23,32H,4,9,14-16,31H2,(H,33,37)(H,34,39)(H,35,38,40)

Standard InChI Key:  JDVCZYIRYRWVJK-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: 568.59

Molecular Weight (Monoisotopic): 568.2070

AlogP: 2.75

#Rotatable Bonds: 9

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: 1.84

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.88

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