ID: ALA4847547

Max Phase: Preclinical

Molecular Formula: C30H52F3N5O11P2

Molecular Weight: 575.33

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccc(C(F)(F)F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C18H22F3N3O11P2.2C6H15N/c19-18(20,21)11-3-1-10(2-4-11)7-33-23-13-5-6-24(17(27)22-13)16-15(26)14(25)12(35-16)8-34-37(31,32)9-36(28,29)30;2*1-4-7(5-2)6-3/h1-6,12,14-16,25-26H,7-9H2,(H,31,32)(H,22,23,27)(H2,28,29,30);2*4-6H2,1-3H3/t12-,14-,15-,16-;;/m1../s1

Standard InChI Key:  QWSOMDIYNCKXOO-BWBFMJMBSA-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: 575.33

Molecular Weight (Monoisotopic): 575.0682

AlogP: 0.18

#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: 0.34

CX LogD: -4.36

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: 0.34

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