ID: ALA4851033

Max Phase: Preclinical

Molecular Formula: C22H45IN4O11P2

Molecular Weight: 528.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I

Standard InChI:  InChI=1S/C10H15IN2O11P2.2C6H15N/c11-4-1-13(10(17)12-8(4)16)9-7(15)6(14)5(24-9)2-23-26(21,22)3-25(18,19)20;2*1-4-7(5-2)6-3/h1,5-7,9,14-15H,2-3H2,(H,21,22)(H,12,16,17)(H2,18,19,20);2*4-6H2,1-3H3/t5-,6-,7-,9-;;/m1../s1

Standard InChI Key:  WLSANAFJWRJWKJ-ORXGBHRDSA-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: 528.09

Molecular Weight (Monoisotopic): 527.9196

AlogP: -1.90

#Rotatable Bonds: 6

Polar Surface Area: 208.61

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.98

CX Basic pKa:

CX LogP: -2.54

CX LogD: -7.25

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.18

Np Likeness Score: 0.83

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