ID: ALA5206741

Max Phase: Preclinical

Molecular Formula: C52H59ClN8O5S

Molecular Weight: 943.61

Representations

Canonical SMILES:  CCN(c1cc(-c2ccc(OCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C52H59ClN8O5S/c1-8-60(40-19-23-65-24-20-40)45-27-38(26-42(33(45)5)50(63)55-29-43-30(2)25-31(3)56-51(43)64)36-13-17-41(18-14-36)66-22-10-9-21-54-46(62)28-44-49-59-58-35(7)61(49)52-47(32(4)34(6)67-52)48(57-44)37-11-15-39(53)16-12-37/h11-18,25-27,40,44H,8-10,19-24,28-29H2,1-7H3,(H,54,62)(H,55,63)(H,56,64)/t44-/m0/s1

Standard InChI Key:  OFLADKRRSZHEFK-SJARJILFSA-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: 943.61

Molecular Weight (Monoisotopic): 942.4018

AlogP: 9.38

#Rotatable Bonds: 16

Polar Surface Area: 155.83

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.64

CX Basic pKa: 5.01

CX LogP: 7.45

CX LogD: 7.45

Aromatic Rings: 6

Heavy Atoms: 67

QED Weighted: 0.08

Np Likeness Score: -1.11

References

1. Guo Z, Sun Y, Liang L, Lu W, Luo B, Wu Z, Huo B, Hu Y, Huang P, Wu Q, Wen S..  (2022)  Design and Synthesis of Dual EZH2/BRD4 Inhibitors to Target Solid Tumors.,  65  (9.0): [PMID:35500243] [10.1021/acs.jmedchem.1c01876]

Source

Source(1):

• Scientific Literature