ID: ALA4076797

Max Phase: Preclinical

Molecular Formula: C17H18N6Na3O16P3

Molecular Weight: 658.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(OCc2ccccc2[N+](=O)[O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C17H21N6O16P3.3Na/c18-17-20-14-11(15(21-17)35-5-8-3-1-2-4-9(8)23(26)27)19-7-22(14)16-13(25)12(24)10(37-16)6-36-41(31,32)39-42(33,34)38-40(28,29)30;;;/h1-4,7,10,12-13,16,24-25H,5-6H2,(H,31,32)(H,33,34)(H2,18,20,21)(H2,28,29,30);;;/q;3*+1/p-3/t10-,12-,13-,16-;;;/m1.../s1

Standard InChI Key:  AJJIQMOJGGTCOH-DXFKGKJZSA-K

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: 658.30

Molecular Weight (Monoisotopic): 658.0227

AlogP: -0.14

#Rotatable Bonds: 12

Polar Surface Area: 331.50

Molecular Species: ACID

HBA: 17

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.39

CX LogP: -3.74

CX LogD: -8.28

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: 0.42

References

1. Ohno K, Sugiyama D, Takeshita L, Kanamori T, Masaki Y, Sekine M, Seio K..  (2017)  Synthesis of photocaged 6-O-(2-nitrobenzyl)guanosine and 4-O-(2-nitrobenzyl) uridine triphosphates for photocontrol of the RNA transcription reaction.,  25  (21): [PMID:28986114] [10.1016/j.bmc.2017.09.032]

Source

Source(1):

• Scientific Literature