ID: ALA5089506

Max Phase: Preclinical

Molecular Formula: C24H26N4O8P2S

Molecular Weight: 592.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)O[C@@H](C(=O)Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccccc1

Standard InChI:  InChI=1S/C24H26N4O8P2S/c1-14(2)36-19(15-7-4-3-5-8-15)22(29)25-17-10-6-9-16(13-17)20-26-21(18-11-12-39-23(18)27-20)28-24(37(30,31)32)38(33,34)35/h3-14,19,24H,1-2H3,(H,25,29)(H,26,27,28)(H2,30,31,32)(H2,33,34,35)/t19-/m1/s1

Standard InChI Key:  SONBNLRXQLLRTE-LJQANCHMSA-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: 592.51

Molecular Weight (Monoisotopic): 592.0947

AlogP: 4.51

#Rotatable Bonds: 10

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: 2.44

CX LogD: -0.73

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -1.29

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