ID: ALA3143489

Max Phase: Preclinical

Molecular Formula: C11H17N3O4

Molecular Weight: 255.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1

Standard InChI:  InChI=1S/C11H17N3O4/c1-2-12-9-3-4-14(11(17)13-9)10-5-7(16)8(6-15)18-10/h3-4,7-8,10,15-16H,2,5-6H2,1H3,(H,12,13,17)/t7-,8+,10+/m0/s1

Standard InChI Key:  RNLZVUVMQXRIHF-QXFUBDJGSA-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: 255.27

Molecular Weight (Monoisotopic): 255.1219

AlogP: -0.68

#Rotatable Bonds: 4

Polar Surface Area: 96.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa:

CX LogP: -1.26

CX LogD: -1.26

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: 0.74

References

1. Hampton A, Chawla RR, Kappler F..  (1982)  Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes.,  25  (6): [PMID:7097717] [10.1021/jm00348a007]

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]

3. 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