ID: ALA4644331

Max Phase: Preclinical

Molecular Formula: C19H18N4O4

Molecular Weight: 366.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(C#Cc3ccccc3)c12

Standard InChI:  InChI=1S/C19H18N4O4/c20-19-15-12(7-6-11-4-2-1-3-5-11)8-13(23(15)22-10-21-19)18-17(26)16(25)14(9-24)27-18/h1-5,8,10,14,16-18,24-26H,9H2,(H2,20,21,22)/t14-,16-,17-,18+/m1/s1

Standard InChI Key:  XCRZMSZGJGMUNI-DDBAPUKQSA-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: 366.38

Molecular Weight (Monoisotopic): 366.1328

AlogP: -0.13

#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: 0.48

CX LogD: 0.48

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.47

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