ID: ALA4095030

Max Phase: Preclinical

Molecular Formula: C16H17N3Na3O17P3

Molecular Weight: 619.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1nc(OCc2ccccc2[N+](=O)[O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C16H20N3O17P3.3Na/c20-13-11(8-33-38(28,29)36-39(30,31)35-37(25,26)27)34-15(14(13)21)18-6-5-12(17-16(18)22)32-7-9-3-1-2-4-10(9)19(23)24;;;/h1-6,11,13-15,20-21H,7-8H2,(H,28,29)(H,30,31)(H2,25,26,27);;;/q;3*+1/p-3/t11-,13-,14-,15-;;;/m1.../s1

Standard InChI Key:  MFHBWTMNZIQWRS-GXYUULLCSA-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: 619.26

Molecular Weight (Monoisotopic): 619.0006

AlogP: -0.31

#Rotatable Bonds: 12

Polar Surface Area: 296.77

Molecular Species: ACID

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa:

CX LogP: -1.24

CX LogD: -8.65

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.10

Np Likeness Score: 0.53

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