ID: ALA255907

Max Phase: Preclinical

Molecular Formula: C22H25IN6O5

Molecular Weight: 580.38

Molecule Type: Small molecule

Representations

Synonyms (1): MRS-5128
Synonyms from Alternative Forms(1):

Canonical SMILES:  CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(I)nc31)[C@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C22H25IN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22+/m1/s1

Standard InChI Key:  FMVGOCSAVOSOBY-DHTGQPOCSA-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: 580.38

Molecular Weight (Monoisotopic): 580.0931

AlogP: 1.09

#Rotatable Bonds: 7

Polar Surface Area: 143.65

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.12

CX Basic pKa: 2.22

CX LogP: 0.46

CX LogD: 0.46

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: 0.03

References

1. Melman A, Gao ZG, Kumar D, Wan TC, Gizewski E, Auchampach JA, Jacobson KA..  (2008)  Design of (N)-methanocarba adenosine 5'-uronamides as species-independent A3 receptor-selective agonists.,  18  (9): [PMID:18424135] [10.1016/j.bmcl.2008.04.001]

Source

Source(1):

• Scientific Literature