ID: ALA3229800

Max Phase: Preclinical

Molecular Formula: C16H27N3O4

Molecular Weight: 325.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H27N3O4/c1-3-4-5-6-7-17-9-13-12(20)8-14(23-13)19-10-11(2)15(21)18-16(19)22/h10,12-14,17,20H,3-9H2,1-2H3,(H,18,21,22)/t12-,13+,14+/m0/s1

Standard InChI Key:  AIXQKCZCROQOJJ-BFHYXJOUSA-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: 325.41

Molecular Weight (Monoisotopic): 325.2002

AlogP: 0.66

#Rotatable Bonds: 8

Polar Surface Area: 96.35

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.12

CX Basic pKa: 9.46

CX LogP: 0.95

CX LogD: -0.76

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: 0.65

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. 2. Differences between a bacterial and a mammalian thymidine kinase in the effect of thymidine substituents on affinity for the thymidine site.,  22  (12): [PMID:395303] [10.1021/jm00198a017]

Source

Source(1):

• Scientific Literature