ID: ALA4638455

Max Phase: Preclinical

Molecular Formula: C17H16N4O4S

Molecular Weight: 372.41

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(C#Cc3cccs3)c12

Standard InChI:  InChI=1S/C17H16N4O4S/c18-17-13-9(3-4-10-2-1-5-26-10)6-11(21(13)20-8-19-17)16-15(24)14(23)12(7-22)25-16/h1-2,5-6,8,12,14-16,22-24H,7H2,(H2,18,19,20)/t12-,14-,15-,16+/m1/s1

Standard InChI Key:  WACBJZYKZQUYCA-MIGQKNRLSA-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: 372.41

Molecular Weight (Monoisotopic): 372.0892

AlogP: -0.07

#Rotatable Bonds: 2

Polar Surface Area: 126.13

Molecular Species: NEUTRAL

HBA: 9

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: 3

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: 0.23

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