ID: ALA4082979

Max Phase: Preclinical

Molecular Formula: C45H32N10O21S6

Molecular Weight: 1241.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc2c(O)c(/N=N/c3ccc(/N=N\c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(/N=N/c3ccc(/N=N\c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1

Standard InChI:  InChI=1S/C45H32N10O21S6/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b50-48-,51-49-,54-52+,55-53+

Standard InChI Key:  IUNAENBIEJRAKZ-ZEHRKUMYSA-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: 1241.20

Molecular Weight (Monoisotopic): 1240.0068

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. Chen J, Song Y, Bojadzic D, Tamayo-Garcia A, Landin AM, Blomberg BB, Buchwald P..  (2017)  Small-Molecule Inhibitors of the CD40-CD40L Costimulatory Protein-Protein Interaction.,  60  (21): [PMID:29024591] [10.1021/acs.jmedchem.7b01154]

Source

Source(1):

• Scientific Literature