ID: ALA4645792

Max Phase: Preclinical

Molecular Formula: C18H20N4O4

Molecular Weight: 356.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1-c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n2ncnc(N)c12

Standard InChI:  InChI=1S/C18H20N4O4/c1-9-4-2-3-5-10(9)11-6-12(22-14(11)18(19)20-8-21-22)17-16(25)15(24)13(7-23)26-17/h2-6,8,13,15-17,23-25H,7H2,1H3,(H2,19,20,21)/t13-,15-,16-,17+/m1/s1

Standard InChI Key:  AUDKPAUBWWNBNO-DZUCGIPZSA-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: 356.38

Molecular Weight (Monoisotopic): 356.1485

AlogP: 0.44

#Rotatable Bonds: 3

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: 12.71

CX Basic pKa: 0.62

CX LogP: 0.52

CX LogD: 0.52

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: 0.39

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