ID: ALA4483379

Max Phase: Preclinical

Molecular Formula: C17H21N3O11P2

Molecular Weight: 505.31

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1

Standard InChI:  InChI=1S/C17H21N3O11P2/c21-13-11(8-30-33(28,29)9-32(25,26)27)31-16(14(13)22)20-7-6-12(19-17(20)24)18-15(23)10-4-2-1-3-5-10/h1-7,11,13-14,16,21-22H,8-9H2,(H,28,29)(H2,25,26,27)(H,18,19,23,24)/t11-,13-,14-,16-/m1/s1

Standard InChI Key:  ASYUOBCZEDPJCB-XKVFNRALSA-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: 505.31

Molecular Weight (Monoisotopic): 505.0651

AlogP: -0.55

#Rotatable Bonds: 8

Polar Surface Area: 217.74

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: -1.98

CX LogD: -6.65

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: 0.23

References

1. Junker A, Renn C, Dobelmann C, Namasivayam V, Jain S, Losenkova K, Irjala H, Duca S, Balasubramanian R, Chakraborty S, Börgel F, Zimmermann H, Yegutkin GG, Müller CE, Jacobson KA..  (2019)  Structure-Activity Relationship of Purine and Pyrimidine Nucleotides as Ecto-5'-Nucleotidase (CD73) Inhibitors.,  62  (7): [PMID:30895781] [10.1021/acs.jmedchem.9b00164]

Source

Source(1):

• Scientific Literature