ID: ALA5291263

Max Phase: Preclinical

Molecular Formula: C43H50N8O10

Molecular Weight: 838.92

Representations

Canonical SMILES:  COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C43H50N8O10/c1-48-24-31(28-9-10-44-23-30(28)41(48)55)27-21-35(58-2)32(36(22-27)59-3)25-50-15-13-49(14-16-50)17-18-60-19-20-61-26-38(53)46-12-11-45-33-6-4-5-29-39(33)43(57)51(42(29)56)34-7-8-37(52)47-40(34)54/h4-6,9-10,21-24,34,45H,7-8,11-20,25-26H2,1-3H3,(H,46,53)(H,47,52,54)

Standard InChI Key:  RMBNUDOJPQLHMV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 838.92

Molecular Weight (Monoisotopic): 838.3650

AlogP: 1.40

#Rotatable Bonds: 18

Polar Surface Area: 202.97

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 7.16

CX LogP: 0.00

CX LogD: -0.22

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.10

Np Likeness Score: -0.75

References

1. Zoppi V, Hughes SJ, Maniaci C, Testa A, Gmaschitz T, Wieshofer C, Koegl M, Riching KM, Daniels DL, Spallarossa A, Ciulli A..  (2019)  Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel-Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7.,  62  (2): [PMID:30540463] [10.1021/acs.jmedchem.8b01413]

Source

Source(1):

• Scientific Literature