ID: ALA4870474

Max Phase: Preclinical

Molecular Formula: C37H48N5O8PS2

Molecular Weight: 785.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CNS(=O)(=O)c1ccc(-c2sc(N)nc2CCOCP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC(C)C)N[C@@H](Cc2ccccc2)C(=O)OC(C)C)cc1

Standard InChI:  InChI=1S/C37H48N5O8PS2/c1-25(2)49-35(43)32(22-27-12-8-6-9-13-27)41-51(45,42-33(36(44)50-26(3)4)23-28-14-10-7-11-15-28)24-48-21-20-31-34(52-37(38)40-31)29-16-18-30(19-17-29)53(46,47)39-5/h6-19,25-26,32-33,39H,20-24H2,1-5H3,(H2,38,40)(H2,41,42,45)/t32-,33-/m0/s1

Standard InChI Key:  ZAFUUUOKAIYHQI-LQJZCPKCSA-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: 785.93

Molecular Weight (Monoisotopic): 785.2682

AlogP: 5.32

#Rotatable Bonds: 20

Polar Surface Area: 188.04

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.05

CX Basic pKa: 4.51

CX LogP: 4.89

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: -0.56

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