ID: ALA4640462

Max Phase: Preclinical

Molecular Formula: C16H18N4O4

Molecular Weight: 330.34

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(C#CC3CC3)c12

Standard InChI:  InChI=1S/C16H18N4O4/c17-16-12-9(4-3-8-1-2-8)5-10(20(12)19-7-18-16)15-14(23)13(22)11(6-21)24-15/h5,7-8,11,13-15,21-23H,1-2,6H2,(H2,17,18,19)/t11-,13-,14-,15+/m1/s1

Standard InChI Key:  KZXJVSCNNXNJSX-NGFQHRJXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 330.34

Molecular Weight (Monoisotopic): 330.1328

AlogP: -0.77

#Rotatable Bonds: 2

Polar Surface Area: 126.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.70

CX Basic pKa:

CX LogP: -0.39

CX LogD: -0.39

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: 0.69

References

1. Li Q, Groaz E, Persoons L, Daelemans D, Herdewijn P..  (2020)  Synthesis and Antitumor Activity of C-7-Alkynylated and Arylated Pyrrolotriazine C-Ribonucleosides.,  11  (8): [PMID:32832030] [10.1021/acsmedchemlett.0c00269]

Source

Source(1):

• Scientific Literature