ID: ALA5088273

Max Phase: Preclinical

Molecular Formula: C20H16F3N5O7P2S

Molecular Weight: 589.39

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(C(F)(F)F)cn1

Standard InChI:  InChI=1S/C20H16F3N5O7P2S/c21-20(22,23)11-4-5-14(24-9-11)17(29)25-12-3-1-2-10(8-12)15-26-16(13-6-7-38-18(13)27-15)28-19(36(30,31)32)37(33,34)35/h1-9,19H,(H,25,29)(H,26,27,28)(H2,30,31,32)(H2,33,34,35)

Standard InChI Key:  QCJSMMXETIBJPN-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: 589.39

Molecular Weight (Monoisotopic): 589.0198

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 194.86

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.88

CX Basic pKa: 4.11

CX LogP: 1.11

CX LogD: -1.40

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -1.80

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