ID: ALA4453621

Max Phase: Preclinical

Molecular Formula: C51H32N6Na8O29S8

Molecular Weight: 1457.43

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C51H40N6O29S8.8Na/c1-23-9-11-27(49(60)56-45-41(93(81,82)83)21-37(89(69,70)71)33-17-31(87(63,64)65)19-39(43(33)45)91(75,76)77)15-35(23)54-47(58)25-5-3-7-29(13-25)52-51(62)53-30-8-4-6-26(14-30)48(59)55-36-16-28(12-10-24(36)2)50(61)57-46-42(94(84,85)86)22-38(90(72,73)74)34-18-32(88(66,67)68)20-40(44(34)46)92(78,79)80;;;;;;;;/h3-22H,1-2H3,(H,54,58)(H,55,59)(H,56,60)(H,57,61)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86);;;;;;;;/q;8*+1/p-8

Standard InChI Key:  CFERTAMKCSJRNQ-UHFFFAOYSA-F

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: 1457.43

Molecular Weight (Monoisotopic): 1455.9605

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.  (2018)  Small molecule antagonists of dusp5 and methods of use, 

Source

Source(1):

• Patent Bioactivity Data