ID: ALA609929

Max Phase: Preclinical

Molecular Formula: C16H26N5O18P3

Molecular Weight: 669.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](COP(=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/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(25)9(23)5(36-15)1-34-40(28,29)38-42(32,33)39-41(30,31)35-2-6-8(22)10(24)12(26)16(27)37-6/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H,32,33)(H2,17,18,19)/t5-,6+,8+,9-,10-,11-,12+,15?,16-/m1/s1

Standard InChI Key:  LDHIOGOAFFVWDH-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: 669.32

Molecular Weight (Monoisotopic): 669.0486

AlogP: -3.80

#Rotatable Bonds: 11

Polar Surface Area: 358.28

Molecular Species: ACID

HBA: 20

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.92

CX LogP: -7.38

CX LogD: -12.22

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: 1.20

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