ID: ALA1161862

Max Phase: Preclinical

Molecular Formula: C15H24N5O17P3

Molecular Weight: 639.30

Molecule Type: Small molecule

Representations

Synonyms (1): 2'-Monophosphoadenosine 5'-Diphosphoribose
Synonyms from Alternative Forms(1):

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O

Standard InChI:  InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5?,6-,8-,9-,10-,11-,14-,15?/m1/s1

Standard InChI Key:  ICNHOLCERMYLRZ-LVEUGINISA-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: 639.30

Molecular Weight (Monoisotopic): 639.0380

AlogP: -3.17

#Rotatable Bonds: 11

Polar Surface Area: 338.05

Molecular Species: ACID

HBA: 18

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.66

CX Basic pKa: 4.80

CX LogP: -6.80

CX LogD: -12.90

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: 1.31

References

1. Ciulli A, Williams G, Smith AG, Blundell TL, Abell C..  (2006)  Probing hot spots at protein-ligand binding sites: a fragment-based approach using biophysical methods.,  49  (16): [PMID:16884311] [10.1021/jm060490r]

Source

Source(1):

• Scientific Literature