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

ID: ALA4851593

Chembl Id: CHEMBL4851593

PubChem CID: 164615021

Max Phase: Preclinical

Molecular Formula: C36H44FN4O6PS

Molecular Weight: 710.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCc1nc(N)sc1-c1cccc(F)c1)N[C@@H](Cc1ccccc1)C(=O)OC(C)C

Standard InChI:  InChI=1S/C36H44FN4O6PS/c1-24(2)46-34(42)31(20-26-12-7-5-8-13-26)40-48(44,41-32(35(43)47-25(3)4)21-27-14-9-6-10-15-27)23-45-19-18-30-33(49-36(38)39-30)28-16-11-17-29(37)22-28/h5-17,22,24-25,31-32H,18-21,23H2,1-4H3,(H2,38,39)(H2,40,41,44)/t31-,32-/m0/s1

Standard InChI Key:  SBOYUDHRZQSJQP-ACHIHNKUSA-N

Alternative Forms

1. Parent:

   

   ALA4851593

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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: 710.81

Molecular Weight (Monoisotopic): 710.2703

AlogP: 6.55

#Rotatable Bonds: 18

Polar Surface Area: 141.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.72

CX Basic pKa: 4.54

CX LogP: 6.13

CX LogD: 6.13

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.06

Np Likeness Score: -0.49

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