ID: ALA4100737

Max Phase: Preclinical

Molecular Formula: C30H28N6O6S

Molecular Weight: 600.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C30H28N6O6S/c1-2-19-6-8-20(9-7-19)18-25-29(38)35(30(39)43-25)17-5-3-4-16-31-28(37)21-10-12-22(13-11-21)32-23-14-15-24(36(40)41)27-26(23)33-42-34-27/h6-15,18,32H,2-5,16-17H2,1H3,(H,31,37)/b25-18-

Standard InChI Key:  NAARPGWWUHCAPA-BWAHOGKJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 600.66

Molecular Weight (Monoisotopic): 600.1791

AlogP: 6.07

#Rotatable Bonds: 12

Polar Surface Area: 160.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: -1.70

References

1.  (2014)  Linked Myc-max small molecule inhibitors, 

Source

Source(1):

• Patent Bioactivity Data