ID: ALA5092247

Max Phase: Preclinical

Molecular Formula: C21H19BrN4O8P2S

Molecular Weight: 629.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1Br

Standard InChI:  InChI=1S/C21H19BrN4O8P2S/c1-34-16-6-5-12(10-15(16)22)19(27)23-13-4-2-3-11(9-13)17-24-18(14-7-8-37-20(14)25-17)26-21(35(28,29)30)36(31,32)33/h2-10,21H,1H3,(H,23,27)(H,24,25,26)(H2,28,29,30)(H2,31,32,33)

Standard InChI Key:  BWOFSMXQFDBWCC-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: 629.32

Molecular Weight (Monoisotopic): 627.9582

AlogP: 4.43

#Rotatable Bonds: 8

Polar Surface Area: 191.20

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: 1.65

CX LogD: -0.85

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: -1.49

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