ID: ALA4877590

Max Phase: Preclinical

Molecular Formula: C38H49N4O8PS

Molecular Weight: 752.87

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)cc(-c2sc(N)nc2CCOCP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC(C)C)N[C@@H](Cc2ccccc2)C(=O)OC(C)C)c1

Standard InChI:  InChI=1S/C38H49N4O8PS/c1-25(2)49-36(43)33(19-27-13-9-7-10-14-27)41-51(45,42-34(37(44)50-26(3)4)20-28-15-11-8-12-16-28)24-48-18-17-32-35(52-38(39)40-32)29-21-30(46-5)23-31(22-29)47-6/h7-16,21-23,25-26,33-34H,17-20,24H2,1-6H3,(H2,39,40)(H2,41,42,45)/t33-,34-/m0/s1

Standard InChI Key:  BUQPOSGVFIGGGB-HEVIKAOCSA-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: 752.87

Molecular Weight (Monoisotopic): 752.3009

AlogP: 6.42

#Rotatable Bonds: 20

Polar Surface Area: 160.33

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.56

CX Basic pKa: 4.52

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.05

Np Likeness Score: -0.22

References

1. Břehová P, Chaloupecká E, Česnek M, Skácel J, Dračínský M, Tloušťová E, Mertlíková-Kaiserová H, Soto-Velasquez MP, Watts VJ, Janeba Z..  (2021)  Acyclic nucleoside phosphonates with 2-aminothiazole base as inhibitors of bacterial and mammalian adenylate cyclases.,  222  [PMID:34102377] [10.1016/j.ejmech.2021.113581]

Source

Source(1):

• Scientific Literature