ID: ALA4646493

Max Phase: Preclinical

Molecular Formula: C17H22N4O4

Molecular Weight: 346.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC#Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n2ncnc(N)c12

Standard InChI:  InChI=1S/C17H22N4O4/c1-2-3-4-5-6-10-7-11(21-13(10)17(18)19-9-20-21)16-15(24)14(23)12(8-22)25-16/h7,9,12,14-16,22-24H,2-4,8H2,1H3,(H2,18,19,20)/t12-,14-,15-,16+/m1/s1

Standard InChI Key:  JBNNQRWQYOANLE-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: 346.39

Molecular Weight (Monoisotopic): 346.1641

AlogP: 0.01

#Rotatable Bonds: 4

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: 0.68

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.45

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