ID: ALA1791033

Max Phase: Preclinical

Molecular Formula: C10H16N4O3

Molecular Weight: 240.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](N)[C@@H](CN)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C10H16N4O3/c1-5-4-14(10(16)13-9(5)15)8-2-6(12)7(3-11)17-8/h4,6-8H,2-3,11-12H2,1H3,(H,13,15,16)/t6-,7+,8+/m0/s1

Standard InChI Key:  MNQDARLYRXOMEL-XLPZGREQSA-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: 240.26

Molecular Weight (Monoisotopic): 240.1222

AlogP: -1.58

#Rotatable Bonds: 2

Polar Surface Area: 116.13

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.05

CX Basic pKa: 9.25

CX LogP: -1.73

CX LogD: -3.63

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: 0.58

References

1. Lin TS, Chen MS, McLaren C, Gao YS, Ghazzouli I, Prusoff WH..  (1987)  Synthesis and antiviral activity of various 3'-azido, 3'-amino, 2',3'-unsaturated, and 2',3'-dideoxy analogues of pyrimidine deoxyribonucleosides against retroviruses.,  30  (2): [PMID:3643284] [10.1021/jm00385a033]

2. Lin TS, Prusoff WH..  (1978)  Synthesis and biological activity of several amino analogues of thymidine.,  21  (1): [PMID:563460] [10.1021/jm00199a020]

Source

Source(1):

• Scientific Literature