ID: ALA4751300

Max Phase: Preclinical

Molecular Formula: C33H32FN7O7

Molecular Weight: 657.66

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1

Standard InChI:  InChI=1S/C33H32FN7O7/c34-19-9-12-23(22(35)16-19)39-30(45)18-7-10-20(11-8-18)38-26(42)6-1-2-15-36-28(44)17-37-24-5-3-4-21-29(24)33(48)41(32(21)47)25-13-14-27(43)40-31(25)46/h3-5,7-12,16,25,37H,1-2,6,13-15,17,35H2,(H,36,44)(H,38,42)(H,39,45)(H,40,43,46)

Standard InChI Key:  AMBNMDIPGZXRRW-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: 657.66

Molecular Weight (Monoisotopic): 657.2347

AlogP: 2.40

#Rotatable Bonds: 12

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: 2.19

CX LogP: 1.32

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: -1.17

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