(2S,2'S)-isopropyl 2,2'-(((2-(2-amino-5-(phenylthio)thiazol-4-yl)ethoxy)methyl)phosphoryl)bis(azanediyl)bis(3-phenylpropanoate)

ID: ALA4876754

Chembl Id: CHEMBL4876754

PubChem CID: 164625758

Max Phase: Preclinical

Molecular Formula: C36H45N4O6PS2

Molecular Weight: 724.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCc1nc(N)sc1Sc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OC(C)C

Standard InChI:  InChI=1S/C36H45N4O6PS2/c1-25(2)45-33(41)31(22-27-14-8-5-9-15-27)39-47(43,40-32(34(42)46-26(3)4)23-28-16-10-6-11-17-28)24-44-21-20-30-35(49-36(37)38-30)48-29-18-12-7-13-19-29/h5-19,25-26,31-32H,20-24H2,1-4H3,(H2,37,38)(H2,39,40,43)/t31-,32-/m0/s1

Standard InChI Key:  POPXHOFVHSBKLT-ACHIHNKUSA-N

Alternative Forms

1. Parent:

   

   ALA4876754

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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

Calculated Properties

Molecular Weight: 724.89

Molecular Weight (Monoisotopic): 724.2518

AlogP: 6.89

#Rotatable Bonds: 19

Polar Surface Area: 141.87

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.39

CX Basic pKa: 3.96

CX LogP: 6.74

CX LogD: 6.74

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.05

Np Likeness Score: -0.37

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