ID: ALA5277216

Max Phase: Preclinical

Molecular Formula: C40H45N9O9

Molecular Weight: 795.85

Representations

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)C(=O)Nc5ccccc5)nn4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C40H45N9O9/c50-34-17-16-33(37(52)43-34)49-38(53)31-10-6-11-32(35(31)39(49)54)41-18-21-57-23-24-58-22-20-48-26-30(44-46-48)9-4-5-19-47(40(55)42-29-7-2-1-3-8-29)25-27-12-14-28(15-13-27)36(51)45-56/h1-3,6-8,10-15,26,33,41,56H,4-5,9,16-25H2,(H,42,55)(H,45,51)(H,43,50,52)

Standard InChI Key:  NLVMRCQAKUCFIA-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: 795.85

Molecular Weight (Monoisotopic): 795.3340

AlogP: 3.00

#Rotatable Bonds: 20

Polar Surface Area: 226.42

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.05

CX Basic pKa: 1.37

CX LogP: 2.59

CX LogD: 2.58

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.04

Np Likeness Score: -1.28

References

1. Tomaselli D, Mautone N, Mai A, Rotili D..  (2020)  Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs).,  207  [PMID:32871345] [10.1016/j.ejmech.2020.112750]

Source

Source(1):

• Scientific Literature