ID: ALA5088124

Max Phase: Preclinical

Molecular Formula: C26H31N7O2S3

Molecular Weight: 569.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4nnc(N)s4)cc32)CC1

Standard InChI:  InChI=1S/C26H31N7O2S3/c1-16(2)38(34,35)32-10-8-20(9-11-32)33-15-22(18-4-3-5-19(13-18)24(27)36)21-7-6-17(12-23(21)33)14-29-26-31-30-25(28)37-26/h3-7,12-13,15-16,20H,8-11,14H2,1-2H3,(H2,27,36)(H2,28,30)(H,29,31)

Standard InChI Key:  QOZLCUDXPUWTQQ-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: 569.78

Molecular Weight (Monoisotopic): 569.1701

AlogP: 4.36

#Rotatable Bonds: 8

Polar Surface Area: 132.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa: 1.23

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.40

References

1.  (2020)  Ash1l inhibitors and methods of treatment therewith, 

Source

Source(1):

• Patent Bioactivity Data