ID: ALA3229803

Max Phase: Preclinical

Molecular Formula: C16H26N4O5

Molecular Weight: 354.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H26N4O5/c1-10-8-20(16(24)17-15(10)23)14-7-12(22)13(25-14)9-18(3)5-6-19(4)11(2)21/h8,12-14,22H,5-7,9H2,1-4H3,(H,17,23,24)/t12-,13+,14+/m0/s1

Standard InChI Key:  AQJUDIGVLJASMO-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: 354.41

Molecular Weight (Monoisotopic): 354.1903

AlogP: -1.10

#Rotatable Bonds: 6

Polar Surface Area: 107.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa: 7.62

CX LogP: -1.16

CX LogD: -1.59

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -0.04

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