ID: ALA448128

Max Phase: Preclinical

Molecular Formula: C10H14N2O5

Molecular Weight: 242.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O

Standard InChI:  InChI=1S/C10H14N2O5/c1-11-8(15)2-3-12(10(11)16)9-4-6(14)7(5-13)17-9/h2-3,6-7,9,13-14H,4-5H2,1H3/t6-,7+,9+/m0/s1

Standard InChI Key:  ZTSLSWUGHMGGCM-LKEWCRSYSA-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: 242.23

Molecular Weight (Monoisotopic): 242.0903

AlogP: -1.81

#Rotatable Bonds: 2

Polar Surface Area: 93.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa:

CX LogP: -1.29

CX LogD: -1.29

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: 0.90

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. Lidgren G, Bohlin L, Christophersen C.  (1988)  Studies of Swedish Marine Organisms, Part X. Biologically Active Compounds from the Marine Sponge Geodia baretti,  51  (6): [10.1021/np50060a041]

Source

Source(1):

• Scientific Literature