(2S,2'S)-isopropyl 2,2'-((((2-amino-5-phenylthiazol-4-yl)methoxy)methyl)phosphoryl)bis(azanediyl)bis(3-phenylpropanoate)

ID: ALA4875388

Chembl Id: CHEMBL4875388

PubChem CID: 164626517

Max Phase: Preclinical

Molecular Formula: C35H43N4O6PS

Molecular Weight: 678.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCc1nc(N)sc1-c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OC(C)C

Standard InChI:  InChI=1S/C35H43N4O6PS/c1-24(2)44-33(40)29(20-26-14-8-5-9-15-26)38-46(42,39-30(34(41)45-25(3)4)21-27-16-10-6-11-17-27)23-43-22-31-32(47-35(36)37-31)28-18-12-7-13-19-28/h5-19,24-25,29-30H,20-23H2,1-4H3,(H2,36,37)(H2,38,39,42)/t29-,30-/m0/s1

Standard InChI Key:  GIBKVIYWOMTTNY-KYJUHHDHSA-N

Alternative Forms

1. Parent:

   

   ALA4875388

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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: 678.79

Molecular Weight (Monoisotopic): 678.2641

AlogP: 6.36

#Rotatable Bonds: 17

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: 12.61

CX Basic pKa: 3.99

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.09

Np Likeness Score: -0.28

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