ID: ALA607923

Max Phase: Preclinical

Molecular Formula: C16H27N5O21P4

Molecular Weight: 749.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H27N5O21P4/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(25)9(23)5(38-15)1-36-43(28,29)40-45(32,33)42-46(34,35)41-44(30,31)37-2-6-8(22)10(24)12(26)16(27)39-6/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H2,17,18,19)/t5-,6+,8+,9-,10-,11-,12+,15?,16-/m1/s1

Standard InChI Key:  FGAHJNOBAXNBCB-MINQEEAFSA-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: 749.30

Molecular Weight (Monoisotopic): 749.0149

AlogP: -3.69

#Rotatable Bonds: 13

Polar Surface Area: 404.81

Molecular Species: ACID

HBA: 22

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.59

CX Basic pKa: 4.92

CX LogP: -8.28

CX LogD: -15.01

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: 1.10

References

1. Hampton A, Hai TT, Kappler F, Chawla RR..  (1982)  Species- or isozyme-specific enzyme inhibitors. 6. Synthesis and evaluation of two-substrate condensation products as inhibitors of hexokinases and thymidine kinases.,  25  (7): [PMID:7108896] [10.1021/jm00349a007]

Source

Source(1):

• Scientific Literature