ID: ALA4642282

Max Phase: Preclinical

Molecular Formula: C15H16N4O5

Molecular Weight: 332.32

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(-c3ccoc3)c12

Standard InChI:  InChI=1S/C15H16N4O5/c16-15-11-8(7-1-2-23-5-7)3-9(19(11)18-6-17-15)14-13(22)12(21)10(4-20)24-14/h1-3,5-6,10,12-14,20-22H,4H2,(H2,16,17,18)/t10-,12-,13-,14+/m1/s1

Standard InChI Key:  DNVDVLAZRSLHRN-ZRJCITRHSA-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: 332.32

Molecular Weight (Monoisotopic): 332.1121

AlogP: -0.27

#Rotatable Bonds: 3

Polar Surface Area: 139.27

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.71

CX Basic pKa: 0.56

CX LogP: -0.86

CX LogD: -0.86

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: 0.77

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