ID: ALA5088941

Max Phase: Preclinical

Molecular Formula: C50H75N7O13S3

Molecular Weight: 1078.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc32)CC1

Standard InChI:  InChI=1S/C50H75N7O13S3/c1-73(61,62)56-15-11-40(12-16-56)57-35-42(37-5-4-6-38(33-37)49(51)71)41-10-9-39(34-44(41)57)53-47(59)13-17-63-19-21-65-23-25-67-27-29-69-31-32-70-30-28-68-26-24-66-22-20-64-18-14-52-46(58)8-3-2-7-45-48-43(36-72-45)54-50(60)55-48/h4-6,9-10,33-35,40,43,45,48H,2-3,7-8,11-32,36H2,1H3,(H2,51,71)(H,52,58)(H,53,59)(H2,54,55,60)/t43-,45-,48-/m0/s1

Standard InChI Key:  QCVHZSZZNBLKBV-ZFLVPXINSA-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: 1078.39

Molecular Weight (Monoisotopic): 1077.4585

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.  (2020)  Ash1l inhibitors and methods of treatment therewith, 

Source

Source(1):

• Patent Bioactivity Data