ID: ALA4846546

Max Phase: Preclinical

Molecular Formula: C40H53N4O7PS

Molecular Weight: 764.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCOc1cccc(-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/C40H53N4O7PS/c1-6-7-22-49-33-20-14-19-32(26-33)37-34(42-40(41)53-37)21-23-48-27-52(47,43-35(38(45)50-28(2)3)24-30-15-10-8-11-16-30)44-36(39(46)51-29(4)5)25-31-17-12-9-13-18-31/h8-20,26,28-29,35-36H,6-7,21-25,27H2,1-5H3,(H2,41,42)(H2,43,44,47)/t35-,36-/m0/s1

Standard InChI Key:  IKKLOLMBTBJGEH-ZPGRZCPFSA-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: 764.93

Molecular Weight (Monoisotopic): 764.3373

AlogP: 7.59

#Rotatable Bonds: 22

Polar Surface Area: 151.10

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.60

CX Basic pKa: 4.56

CX LogP: 7.05

CX LogD: 7.05

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.04

Np Likeness Score: -0.38

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