ID: ALA4641965

Max Phase: Preclinical

Molecular Formula: C16H20N4O4

Molecular Weight: 332.36

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H20N4O4/c1-2-3-4-5-9-6-10(20-12(9)16(17)18-8-19-20)15-14(23)13(22)11(7-21)24-15/h6,8,11,13-15,21-23H,2-3,7H2,1H3,(H2,17,18,19)/t11-,13-,14-,15+/m1/s1

Standard InChI Key:  ODOGHCIPJNPLNR-NGFQHRJXSA-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: 332.36

Molecular Weight (Monoisotopic): 332.1485

AlogP: -0.38

#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: 12.70

CX Basic pKa:

CX LogP: 0.23

CX LogD: 0.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: 0.73

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