ID: ALA4740328

Max Phase: Preclinical

Molecular Formula: C35H37N7O7

Molecular Weight: 667.72

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C35H37N7O7/c36-24-9-4-5-10-25(24)40-32(46)21-13-15-22(16-14-21)39-28(43)12-3-1-2-6-19-37-30(45)20-38-26-11-7-8-23-31(26)35(49)42(34(23)48)27-17-18-29(44)41-33(27)47/h4-5,7-11,13-16,27,38H,1-3,6,12,17-20,36H2,(H,37,45)(H,39,43)(H,40,46)(H,41,44,47)

Standard InChI Key:  WXWAPGNHECFJAW-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: 667.72

Molecular Weight (Monoisotopic): 667.2754

AlogP: 3.04

#Rotatable Bonds: 14

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: 2.07

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.08

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