ID: ALA3143492

Max Phase: Preclinical

Molecular Formula: C10H16N2O5

Molecular Weight: 244.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

Standard InChI:  InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)/t5?,6-,7+,8+/m0/s1

Standard InChI Key:  FEYHMSUYKIMUAL-UNYLCCJPSA-N

Molecule Features

Natural Product: Yes

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: 244.25

Molecular Weight (Monoisotopic): 244.1059

AlogP: -1.36

#Rotatable Bonds: 2

Polar Surface Area: 99.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.60

CX Basic pKa:

CX LogP: -1.33

CX LogD: -1.33

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.56

Np Likeness Score: 1.35

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]

Source

Source(1):

• Scientific Literature