ID: ALA3349450

Max Phase: Preclinical

Molecular Formula: C11H14N5O6P

Molecular Weight: 343.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C11H14N5O6P/c12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(22-11)1-2-23(19,20)21/h1-5,7-8,11,17-18H,(H2,12,13,14)(H2,19,20,21)/b2-1+/t5-,7-,8-,11-/m1/s1

Standard InChI Key:  ZKSYOODTXWEONP-AFDMUZHHSA-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: 343.24

Molecular Weight (Monoisotopic): 343.0682

AlogP: -1.28

#Rotatable Bonds: 3

Polar Surface Area: 176.84

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.52

CX Basic pKa: 4.94

CX LogP: -3.38

CX LogD: -4.85

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.42

Np Likeness Score: 1.14

References

1. Hai TT, Picker D, Abo M, Hampton A..  (1982)  Species- or isozyme-specific enzyme inhibitors. 7. Selective effects in inhibitions of rat adenylate kinase isozymes by adenosine 5'-phosphate derivatives.,  25  (7): [PMID:6286970] [10.1021/jm00349a008]

Source

Source(1):

• Scientific Literature