ID: ALA5089835

Max Phase: Preclinical

Molecular Formula: C54H67N7O8

Molecular Weight: 942.17

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C54H67N7O8/c1-5-60(41-20-28-68-29-21-41)46-32-40(31-43(37(46)4)50(63)55-33-44-35(2)30-36(3)56-51(44)64)39-16-14-38(15-17-39)34-59-25-23-58(24-26-59)22-9-7-6-8-10-27-69-47-13-11-12-42-49(47)54(67)61(53(42)66)45-18-19-48(62)57-52(45)65/h11-17,30-32,41,45H,5-10,18-29,33-34H2,1-4H3,(H,55,63)(H,56,64)(H,57,62,65)

Standard InChI Key:  LONVYJSHGSZBQY-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: 942.17

Molecular Weight (Monoisotopic): 941.5051

AlogP: 6.45

#Rotatable Bonds: 19

Polar Surface Area: 173.69

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.31

CX Basic pKa: 8.32

CX LogP: 5.12

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.07

Np Likeness Score: -0.85

References

1. Liu Z, Hu X, Wang Q, Wu X, Zhang Q, Wei W, Su X, He H, Zhou S, Hu R, Ye T, Zhu Y, Wang N, Yu L..  (2021)  Design and Synthesis of EZH2-Based PROTACs to Degrade the PRC2 Complex for Targeting the Noncatalytic Activity of EZH2.,  64  (5.0): [PMID:33606537] [10.1021/acs.jmedchem.0c02234]

Source

Source(1):

• Scientific Literature