ID: ALA4875403

Max Phase: Preclinical

Molecular Formula: C30H55N5O11P2

Molecular Weight: 521.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)CC.CCN(CC)CC.Cc1cn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]/c1=N\OCc1ccccc1

Standard InChI:  InChI=1S/C18H25N3O11P2.2C6H15N/c1-11-7-21(18(24)19-16(11)20-30-8-12-5-3-2-4-6-12)17-15(23)14(22)13(32-17)9-31-34(28,29)10-33(25,26)27;2*1-4-7(5-2)6-3/h2-7,13-15,17,22-23H,8-10H2,1H3,(H,28,29)(H,19,20,24)(H2,25,26,27);2*4-6H2,1-3H3/t13-,14-,15-,17-;;/m1../s1

Standard InChI Key:  SZUGHDUOIRIMNR-YKZNYDHQSA-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: 521.36

Molecular Weight (Monoisotopic): 521.0964

AlogP: -0.53

#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: -0.19

CX LogD: -4.90

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: 0.60

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