ID: ALA4515991

Max Phase: Preclinical

Molecular Formula: C39H39N7O10S2

Molecular Weight: 829.91

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)C1=O

Standard InChI:  InChI=1S/C39H39N7O10S2/c1-22(2)46-37(52)30(57-39(46)53)18-23-10-13-34(56-23)58-38-42-27-7-3-4-9-28(27)45(38)20-32(48)40-14-15-54-16-17-55-21-33(49)41-26-8-5-6-24-25(26)19-44(36(24)51)29-11-12-31(47)43-35(29)50/h3-10,13,18,22,29H,11-12,14-17,19-21H2,1-2H3,(H,40,48)(H,41,49)(H,43,47,50)/b30-18-

Standard InChI Key:  DMVKCRHSGILNEZ-YKQZZPSBSA-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: 829.91

Molecular Weight (Monoisotopic): 829.2200

AlogP: 3.77

#Rotatable Bonds: 16

Polar Surface Area: 211.48

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.54

CX Basic pKa: 3.48

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.08

Np Likeness Score: -1.46

References

1.  (2018)  Myc modulators and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data