ID: ALA4279740

Max Phase: Preclinical

Molecular Formula: C71H99N13O16S4

Molecular Weight: 1316.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CCN(CC)CC.CCN(CC)CC

Standard InChI:  InChI=1S/C59H69N11O16S4.2C6H15N/c1-58(2)45-36-42(89(79,80)81)23-25-47(45)67(30-12-34-87(73,74)75)50(58)16-6-4-7-17-51-59(3,46-37-43(90(82,83)84)24-26-48(46)68(51)31-13-35-88(76,77)78)27-9-5-8-18-52(71)61-28-29-62-53(72)39-86-41-21-19-40(20-22-41)14-10-32-69-55-44(38-63-69)56-64-54(49-15-11-33-85-49)66-70(56)57(60)65-55;2*1-4-7(5-2)6-3/h4,6-7,11,15-17,19-26,33,36-38H,5,8-10,12-14,18,27-32,34-35,39H2,1-3H3,(H7-,60,61,62,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84);2*4-6H2,1-3H3

Standard InChI Key:  OHOYTKFQDYJWBX-UHFFFAOYSA-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: 1316.53

Molecular Weight (Monoisotopic): 1315.3807

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. Duroux R, Ciancetta A, Mannes P, Yu J, Boyapati S, Gizewski E, Yous S, Ciruela F, Auchampach JA, Gao ZG, Jacobson KA..  (2017)  Bitopic fluorescent antagonists of the A2A adenosine receptor based on pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine functionalized congeners.,  8  (8): [PMID:29250307] [10.1039/C7MD00247E]

Source

Source(1):

• Scientific Literature