ID: ALA5087030

Max Phase: Preclinical

Molecular Formula: C21H19BrN4O7P2S

Molecular Weight: 613.32

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1Br

Standard InChI:  InChI=1S/C21H19BrN4O7P2S/c1-11-5-6-14(10-16(11)22)23-19(27)13-4-2-3-12(9-13)17-24-18(15-7-8-36-20(15)25-17)26-21(34(28,29)30)35(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:  WULFKXIDSFBTSX-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: 613.32

Molecular Weight (Monoisotopic): 611.9633

AlogP: 4.73

#Rotatable Bonds: 7

Polar Surface Area: 181.97

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.88

CX Basic pKa: 4.10

CX LogP: 2.35

CX LogD: -0.16

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.16

Np Likeness Score: -1.62

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