ID: ALA5274937

Max Phase: Preclinical

Molecular Formula: C54H70Cl2N10O9S2

Molecular Weight: 1138.25

Representations

Canonical SMILES:  CC1=C(C)C2C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)C4C(C)=C(C)SC4n4c(C)nnc43)c3nnc(C)n3C2S1

Standard InChI:  InChI=1S/C54H70Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44,47-48,53-54H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44-,47?,48?,53?,54?/m0/s1

Standard InChI Key:  QNXBQQJVFXLLMQ-NTTJYTBOSA-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: 1138.25

Molecular Weight (Monoisotopic): 1136.4146

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Liang D, Yu Y, Ma Z..  (2020)  Novel strategies targeting bromodomain-containing protein 4 (BRD4) for cancer drug discovery.,  200  [PMID:32502863] [10.1016/j.ejmech.2020.112426]

Source

Source(1):

• Scientific Literature