ID: ALA3144476

Max Phase: Preclinical

Molecular Formula: C10H15N5O7P2S2

Molecular Weight: 443.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(O)(O)=S)[C@@H](COP(O)(O)=S)O1

Standard InChI:  InChI=1S/C10H15N5O7P2S2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(22-24(18,19)26)6(21-7)2-20-23(16,17)25/h3-7H,1-2H2,(H2,11,12,13)(H2,16,17,25)(H2,18,19,26)/t5-,6+,7+/m0/s1

Standard InChI Key:  IZRCOAPVMYNKSK-RRKCRQDMSA-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: 443.34

Molecular Weight (Monoisotopic): 442.9888

AlogP: -0.48

#Rotatable Bonds: 6

Polar Surface Area: 178.23

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.48

CX Basic pKa: 4.83

CX LogP: -1.76

CX LogD: -6.71

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.36

Np Likeness Score: 0.68

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