ID: ALA5206047

Max Phase: Preclinical

Molecular Formula: C28H28N6O5S

Molecular Weight: 560.64

Representations

Canonical SMILES:  CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccsc4)nc31)[C@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C28H28N6O5S/c1-29-27(38)28-12-17(28)22(23(36)24(28)37)34-14-31-21-25(30-9-7-15-3-5-18(35)19(11-15)39-2)32-20(33-26(21)34)6-4-16-8-10-40-13-16/h3,5,8,10-11,13-14,17,22-24,35-37H,7,9,12H2,1-2H3,(H,29,38)(H,30,32,33)/t17-,22-,23+,24+,28+/m1/s1

Standard InChI Key:  FICOFRMVEIYFPN-CIZVZKTGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 560.64

Molecular Weight (Monoisotopic): 560.1842

AlogP: 1.69

#Rotatable Bonds: 7

Polar Surface Area: 154.65

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.23

CX Basic pKa: 3.41

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.09

References

1. Tosh DK, Salmaso V, Campbell RG, Rao H, Bitant A, Pottie E, Stove CP, Liu N, Gavrilova O, Gao ZG, Auchampach JA, Jacobson KA..  (2022)  A₃ adenosine receptor agonists containing dopamine moieties for enhanced interspecies affinity.,  228  [PMID:34844790] [10.1016/j.ejmech.2021.113983]

Source

Source(1):

• Scientific Literature