ID: ALA401150

Max Phase: Preclinical

Molecular Formula: C19H27N7O20P4

Molecular Weight: 797.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O

Standard InChI:  InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12+,14+,15+,18+/m0/s1

Standard InChI Key:  JIAJERGOUFOENU-LNAOLWRRSA-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: 797.35

Molecular Weight (Monoisotopic): 797.0261

AlogP: -2.29

#Rotatable Bonds: 14

Polar Surface Area: 398.98

Molecular Species: ACID

HBA: 20

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 27

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.68

CX Basic pKa: 4.80

CX LogP: -6.02

CX LogD: -15.62

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: 0.92

References

1. Peltason L, Bajorath J..  (2007)  SAR index: quantifying the nature of structure-activity relationships.,  50  (23): [PMID:17902636] [10.1021/jm0705713]

2. Parmenopoulou V, Chatzileontiadou DS, Manta S, Bougiatioti S, Maragozidis P, Gkaragkouni DN, Kaffesaki E, Kantsadi AL, Skamnaki VT, Zographos SE, Zounpoulakis P, Balatsos NA, Komiotis D, Leonidas DD..  (2012)  Triazole pyrimidine nucleosides as inhibitors of Ribonuclease A. Synthesis, biochemical, and structural evaluation.,  20  (24): [PMID:23122937] [10.1016/j.bmc.2012.09.067]

Source

Source(1):

• Scientific Literature