ID: ALA1161031

Max Phase: Preclinical

Molecular Formula: C16H20N3O12P3

Molecular Weight: 539.27

Molecule Type: Small molecule

Representations

Synonyms (1): MRS-2257
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1nc(/N=N/c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c(COP(=O)(O)O)c(C=O)c1O

Standard InChI:  InChI=1S/C16H20N3O12P3/c1-9-15(21)13(5-20)14(6-31-34(28,29)30)16(17-9)19-18-12-3-10(7-32(22,23)24)2-11(4-12)8-33(25,26)27/h2-5,21H,6-8H2,1H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/b19-18+

Standard InChI Key:  DIMZYCRRNRYPOZ-VHEBQXMUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 539.27

Molecular Weight (Monoisotopic): 539.0260

AlogP: 2.29

#Rotatable Bonds: 10

Polar Surface Area: 256.73

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.19

CX Basic pKa:

CX LogP: 0.28

CX LogD: -8.37

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.13

Np Likeness Score: 0.24

References

1. Jacobson KA, Jarvis MF, Williams M..  (2002)  Purine and pyrimidine (P2) receptors as drug targets.,  45  (19): [PMID:12213051] [10.1021/jm020046y]

Source

Source(1):

• Scientific Literature