ID: ALA3604544

Max Phase: Preclinical

Molecular Formula: C22H44N14O19P4S2

Molecular Weight: 928.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)([O-])OP(=O)([O-])OP(=O)(S)OC[C@H]3O[C@@H](n4c[n+](C)c5c(O)nc(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N

Standard InChI:  InChI=1S/C22H32N10O19P4S2.4H3N/c1-29-5-31(15-9(29)17(37)27-21(23)25-15)19-13(35)11(33)7(47-19)3-45-54(43,56)50-52(39,40)49-53(41,42)51-55(44,57)46-4-8-12(34)14(36)20(48-8)32-6-30(2)10-16(32)26-22(24)28-18(10)38;;;;/h5-8,11-14,19-20,33-36H,3-4H2,1-2H3,(H8-2,23,24,25,26,27,28,37,38,39,40,41,42,43,44,56,57);4*1H3/t7-,8-,11-,12-,13-,14-,19-,20-,54?,55?;;;;/m1..../s1

Standard InChI Key:  YDEJQPYMTSHJLC-MQYPMHRUSA-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: 928.58

Molecular Weight (Monoisotopic): 928.0237

AlogP: -3.57

#Rotatable Bonds: 14

Polar Surface Area: 421.61

Molecular Species: ACID

HBA: 27

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 29

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.36

CX Basic pKa: 2.29

CX LogP: -10.24

CX LogD: -15.68

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.03

Np Likeness Score: 0.47

References

1. Ziemniak M, Kowalska J, Lukaszewicz M, Zuberek J, Wnek K, Darzynkiewicz E, Jemielity J..  (2015)  Phosphate-modified analogues of m(7)GTP and m(7)Gppppm(7)G-Synthesis and biochemical properties.,  23  (17): [PMID:26264844] [10.1016/j.bmc.2015.07.052]

Source

Source(1):

• Scientific Literature