ID: ALA5094424

Max Phase: Preclinical

Molecular Formula: C20H18FN5O7P2S

Molecular Weight: 553.41

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc(F)cc1)Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1

Standard InChI:  InChI=1S/C20H18FN5O7P2S/c21-12-4-6-13(7-5-12)22-19(27)23-14-3-1-2-11(10-14)16-24-17(15-8-9-36-18(15)25-16)26-20(34(28,29)30)35(31,32)33/h1-10,20H,(H2,22,23,27)(H,24,25,26)(H2,28,29,30)(H2,31,32,33)

Standard InChI Key:  ADZFVWRKYSFEGP-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: 553.41

Molecular Weight (Monoisotopic): 553.0386

AlogP: 4.19

#Rotatable Bonds: 7

Polar Surface Area: 194.00

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.88

CX Basic pKa: 4.11

CX LogP: 3.82

CX LogD: -1.00

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.16

Np Likeness Score: -1.74

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