ID: ALA3706407

Max Phase: Preclinical

Molecular Formula: C10H16N8O15P4

Molecular Weight: 612.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=N[C@H]1[C@@H](OP(=O)(O)O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O

Standard InChI:  InChI=1S/C10H16N8O15P4/c11-8-6-9(14-2-13-8)18(3-15-6)10-7(31-34(19,20)21)5(16-17-12)4(30-10)1-29-36(25,26)33-37(27,28)32-35(22,23)24/h2-5,7,10H,1H2,(H,25,26)(H,27,28)(H2,11,13,14)(H2,19,20,21)(H2,22,23,24)/t4-,5-,7-,10-/m1/s1

Standard InChI Key:  KSEINMYLIXDGQY-QYYRPYCUSA-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: 612.18

Molecular Weight (Monoisotopic): 611.9686

AlogP: -0.19

#Rotatable Bonds: 11

Polar Surface Area: 354.19

Molecular Species: ACID

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.26

CX Basic pKa: 4.75

CX LogP: -4.61

CX LogD: -14.01

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.07

Np Likeness Score: 1.11

References

1. Nandanan E, Camaioni E, Jang SY, Kim YC, Cristalli G, Herdewijn P, Secrist JA, Tiwari KN, Mohanram A, Harden TK, Boyer JL, Jacobson KA..  (1999)  Structure-activity relationships of bisphosphate nucleotide derivatives as P2Y1 receptor antagonists and partial agonists.,  42  (9): [PMID:10229631] [10.1021/jm980657j]

Source

Source(1):

• Scientific Literature