ID: ALA3229814

Max Phase: Preclinical

Molecular Formula: C14H24N3O15P3

Molecular Weight: 567.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)NCC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O

Standard InChI:  InChI=1S/C14H24N3O15P3/c1-3-10(19)15-5-9(30-34(25,26)32-35(27,28)31-33(22,23)24)12-8(18)4-11(29-12)17-6-7(2)13(20)16-14(17)21/h6,8-9,11-12,18H,3-5H2,1-2H3,(H,15,19)(H,25,26)(H,27,28)(H,16,20,21)(H2,22,23,24)/t8-,9?,11+,12-/m0/s1

Standard InChI Key:  DXRSRFIPRQUQNT-VCZYFZCGSA-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: 567.27

Molecular Weight (Monoisotopic): 567.0420

AlogP: -1.27

#Rotatable Bonds: 11

Polar Surface Area: 273.24

Molecular Species: ACID

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.89

CX Basic pKa:

CX LogP: -2.30

CX LogD: -9.72

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.15

Np Likeness Score: 0.58

References

1. Hampton A, Kappler F, Chawla RR..  (1979)  Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase.,  22  (6): [PMID:458818] [10.1021/jm00192a005]

2. Hampton A, Kappler F, Chawla RR..  (1979)  Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase.,  22  (6): [PMID:458818] [10.1021/jm00192a005]

Source

Source(1):

• Scientific Literature