ID: ALA1256935

Max Phase: Preclinical

Molecular Formula: C10H11ClN5Na4O13P3

Molecular Weight: 541.63

Molecule Type: Small molecule

Representations

Synonyms (1): 2-Chloroadenosine Triphosphate Tetrasodium
Synonyms from Alternative Forms(1):

Canonical SMILES:  Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C10H15ClN5O13P3.4Na/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21);;;;/q;4*+1/p-4/t3-,5-,6-,9-;;;;/m1..../s1

Standard InChI Key:  JGKMWMQAWOVZHJ-ZVQJTLEUSA-J

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: 541.63

Molecular Weight (Monoisotopic): 540.9568

AlogP: -0.98

#Rotatable Bonds: 8

Polar Surface Area: 279.13

Molecular Species: ACID

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.87

CX Basic pKa: 2.03

CX LogP: -3.65

CX LogD: -9.56

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.16

Np Likeness Score: 1.16

References

1. Nahum V, Zündorf G, Lévesque SA, Beaudoin AR, Reiser G, Fischer B..  (2002)  Adenosine 5'-O-(1-boranotriphosphate) derivatives as novel P2Y(1) receptor agonists.,  45  (24): [PMID:12431066] [10.1021/jm020251d]

2. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB..  (2007)  Chemical genetics reveals a complex functional ground state of neural stem cells.,  3  (5): [PMID:17417631] [10.1038/nchembio873]

Source

Source(1):

• Scientific Literature