ID: ALA4871928

Max Phase: Preclinical

Molecular Formula: C29H52FN5O11P2

Molecular Weight: 525.32

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)c(F)cn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H22FN3O11P2.2C6H15N/c18-11-6-21(17(24)19-15(11)20-30-7-10-4-2-1-3-5-10)16-14(23)13(22)12(32-16)8-31-34(28,29)9-33(25,26)27;2*1-4-7(5-2)6-3/h1-6,12-14,16,22-23H,7-9H2,(H,28,29)(H,19,20,24)(H2,25,26,27);2*4-6H2,1-3H3/t12-,13-,14-,16-;;/m1../s1

Standard InChI Key:  WZXVVDKODWTTKZ-ZBRBXNJLSA-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: 525.32

Molecular Weight (Monoisotopic): 525.0714

AlogP: -0.70

#Rotatable Bonds: 9

Polar Surface Area: 213.13

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.98

CX Basic pKa:

CX LogP: -0.29

CX LogD: -5.38

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: 0.44

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