ID: ALA5090089

Max Phase: Preclinical

Molecular Formula: C46H64F3N7O11S3

Molecular Weight: 1044.25

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)ccc23)c1

Standard InChI:  InChI=1S/C46H64F3N7O11S3/c47-46(48,49)70(60,61)55-14-10-35(11-15-55)56-30-37(32-4-3-5-33(28-32)44(50)68)36-9-8-34(29-39(36)56)52-42(58)12-16-62-18-20-64-22-24-66-26-27-67-25-23-65-21-19-63-17-13-51-41(57)7-2-1-6-40-43-38(31-69-40)53-45(59)54-43/h3-5,8-9,28-30,35,38,40,43H,1-2,6-7,10-27,31H2,(H2,50,68)(H,51,57)(H,52,58)(H2,53,54,59)/t38-,40-,43-/m0/s1

Standard InChI Key:  UALBAQHLQDEEOH-PLCBFGMASA-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: 1044.25

Molecular Weight (Monoisotopic): 1043.3778

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