ID: ALA3706410

Max Phase: Preclinical

Molecular Formula: C10H14N5O6PS

Molecular Weight: 363.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)[S+]1[O-]

Standard InChI:  InChI=1S/C10H14N5O6PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23(7)20)2-21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+,23?/m0/s1

Standard InChI Key:  XOFMECDXZUZTRD-CQSQPTDZSA-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: 363.29

Molecular Weight (Monoisotopic): 363.0402

AlogP: -1.10

#Rotatable Bonds: 4

Polar Surface Area: 179.67

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.56

CX Basic pKa: 4.06

CX LogP: -4.71

CX LogD: -5.56

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.38

Np Likeness Score: 0.61

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