ID: ALA4646082

Max Phase: Preclinical

Molecular Formula: C19H17FN4O4

Molecular Weight: 384.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(C#Cc3ccc(F)cc3)c12

Standard InChI:  InChI=1S/C19H17FN4O4/c20-12-5-2-10(3-6-12)1-4-11-7-13(24-15(11)19(21)22-9-23-24)18-17(27)16(26)14(8-25)28-18/h2-3,5-7,9,14,16-18,25-27H,8H2,(H2,21,22,23)/t14-,16-,17-,18+/m1/s1

Standard InChI Key:  IMJFVNBFWGWDAM-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: 384.37

Molecular Weight (Monoisotopic): 384.1234

AlogP: 0.00

#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: 0.62

CX LogD: 0.62

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -0.04

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