ID: ALA4436103

Max Phase: Preclinical

Molecular Formula: C31H36N6O5S3

Molecular Weight: 668.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)o2)C1=O

Standard InChI:  InChI=1S/C31H36N6O5S3/c1-18(2)37-28(39)24(44-31(37)41)16-19-12-13-26(42-19)45-30-34-20-8-3-4-9-22(20)36(30)15-7-14-32-25(38)11-6-5-10-23-27-21(17-43-23)33-29(40)35-27/h3-4,8-9,12-13,16,18,21,23,27H,5-7,10-11,14-15,17H2,1-2H3,(H,32,38)(H2,33,35,40)/b24-16-/t21-,23-,27-/m1/s1

Standard InChI Key:  WCVQBEJEDSGRRY-CMIQNSIUSA-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: 668.87

Molecular Weight (Monoisotopic): 668.1909

AlogP: 5.46

#Rotatable Bonds: 13

Polar Surface Area: 138.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.49

CX Basic pKa: 3.55

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: -1.55

References

1.  (2018)  Myc modulators and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data