ID: ALA5083916

Max Phase: Preclinical

Molecular Formula: C20H19FN4O9P2S2

Molecular Weight: 604.47

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NS(=O)(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F

Standard InChI:  InChI=1S/C20H19FN4O9P2S2/c1-34-16-6-5-12(10-15(16)21)25-38(32,33)13-4-2-3-11(9-13)17-22-18(14-7-8-37-19(14)23-17)24-20(35(26,27)28)36(29,30)31/h2-10,20,25H,1H3,(H,22,23,24)(H2,26,27,28)(H2,29,30,31)

Standard InChI Key:  VYQUUJZSZVRUJN-UHFFFAOYSA-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: 604.47

Molecular Weight (Monoisotopic): 604.0053

AlogP: 3.36

#Rotatable Bonds: 9

Polar Surface Area: 208.27

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.88

CX Basic pKa: 4.05

CX LogP: 1.24

CX LogD: -2.13

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -1.83

References

1. Lee HF, Lacbay CM, Boutin R, Matralis AN, Park J, Waller DD, Guan TL, Sebag M, Tsantrizos YS..  (2022)  Synthesis and Evaluation of Structurally Diverse C-2-Substituted Thienopyrimidine-Based Inhibitors of the Human Geranylgeranyl Pyrophosphate Synthase.,  65  (3.0): [PMID:35077178] [10.1021/acs.jmedchem.1c01913]

Source

Source(1):

• Scientific Literature