ID: ALA4877929

Max Phase: Preclinical

Molecular Formula: C22H46N4O11P2

Molecular Weight: 402.19

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)CC.CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1

Standard InChI:  InChI=1S/C10H16N2O11P2.2C6H15N/c13-6-1-2-12(10(16)11-6)9-8(15)7(14)5(23-9)3-22-25(20,21)4-24(17,18)19;2*1-4-7(5-2)6-3/h1-2,5,7-9,14-15H,3-4H2,(H,20,21)(H,11,13,16)(H2,17,18,19);2*4-6H2,1-3H3/t5-,7-,8-,9-;;/m1../s1

Standard InChI Key:  IJLUKVNMSSCKPF-BAZBJWKESA-N

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: 402.19

Molecular Weight (Monoisotopic): 402.0229

AlogP: -2.51

#Rotatable Bonds: 6

Polar Surface Area: 208.61

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.98

CX Basic pKa:

CX LogP: -3.53

CX LogD: -8.20

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.27

Np Likeness Score: 1.08

References

1. Oliva P, Scortichini M, Dobelmann C, Jain S, Gopinatth V, Toti KS, Phung NB, Junker A, Jacobson KA..  (2021)  Structure-activity relationships of pyrimidine nucleotides containing a 5'-α,β-methylene diphosphonate at the P2Y₆ receptor.,  45  [PMID:34048882] [10.1016/j.bmcl.2021.128137]

Source

Source(1):

• Scientific Literature