ID: ALA3144483

Max Phase: Preclinical

Molecular Formula: C11H16N4O9P2S

Molecular Weight: 442.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1

Standard InChI:  InChI=1S/C11H16N4O9P2S/c1-27-11-9-10(12-4-13-11)15(5-14-9)8-2-6(24-26(19,20)21)7(23-8)3-22-25(16,17)18/h4-8H,2-3H2,1H3,(H2,16,17,18)(H2,19,20,21)/t6-,7+,8+/m0/s1

Standard InChI Key:  MBNHRZOEDIGOLA-XLPZGREQSA-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: 442.28

Molecular Weight (Monoisotopic): 442.0113

AlogP: 0.42

#Rotatable Bonds: 7

Polar Surface Area: 186.35

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.85

CX Basic pKa: 3.34

CX LogP: -2.24

CX LogD: -7.16

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.26

Np Likeness Score: 0.41

References

1. Camaioni E, Boyer JL, Mohanram A, Harden TK, Jacobson KA..  (1998)  Deoxyadenosine bisphosphate derivatives as potent antagonists at P2Y1 receptors.,  41  (2): [PMID:9457242] [10.1021/jm970433l]

Source

Source(1):

• Scientific Literature