ID: ALA4779167

Max Phase: Preclinical

Molecular Formula: C32H31N7O7

Molecular Weight: 625.64

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1

Standard InChI:  InChI=1S/C32H31N7O7/c33-21-6-1-2-7-22(21)37-29(43)18-10-12-19(13-11-18)36-25(40)9-4-16-34-27(42)17-35-23-8-3-5-20-28(23)32(46)39(31(20)45)24-14-15-26(41)38-30(24)44/h1-3,5-8,10-13,24,35H,4,9,14-17,33H2,(H,34,42)(H,36,40)(H,37,43)(H,38,41,44)

Standard InChI Key:  DVHSVOTUIFPGKP-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: 625.64

Molecular Weight (Monoisotopic): 625.2285

AlogP: 1.87

#Rotatable Bonds: 11

Polar Surface Area: 208.90

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 3.24

CX LogP: 0.73

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: -1.00

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