ID: ALA607917

Max Phase: Preclinical

Molecular Formula: C20H28N7O17P3

Molecular Weight: 731.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Cc2cn(C3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C20H28N7O17P3/c21-16-13-17(23-6-22-16)27(7-24-13)19-15(31)14(30)11(42-19)4-40-46(36,37)44-47(38,39)43-45(34,35)5-8-2-26(20(33)25-18(8)32)12-1-9(29)10(3-28)41-12/h2,6-7,9-12,14-15,19,28-31H,1,3-5H2,(H,34,35)(H,36,37)(H,38,39)(H2,21,22,23)(H,25,32,33)/t9-,10+,11+,12?,14+,15+,19?/m0/s1

Standard InChI Key:  NYISFXOBTMJXLO-NQYDYRPCSA-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: 731.40

Molecular Weight (Monoisotopic): 731.0755

AlogP: -2.85

#Rotatable Bonds: 12

Polar Surface Area: 363.45

Molecular Species: ACID

HBA: 20

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.09

CX Basic pKa: 4.92

CX LogP: -6.96

CX LogD: -11.58

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: 0.98

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