ID: ALA4868691

Max Phase: Preclinical

Molecular Formula: C39H51N4O7PS

Molecular Weight: 750.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCc1nc(N)sc1-c1ccc(OC(C)C)cc1)N[C@@H](Cc1ccccc1)C(=O)OC(C)C

Standard InChI:  InChI=1S/C39H51N4O7PS/c1-26(2)48-32-19-17-31(18-20-32)36-33(41-39(40)52-36)21-22-47-25-51(46,42-34(37(44)49-27(3)4)23-29-13-9-7-10-14-29)43-35(38(45)50-28(5)6)24-30-15-11-8-12-16-30/h7-20,26-28,34-35H,21-25H2,1-6H3,(H2,40,41)(H2,42,43,46)/t34-,35-/m0/s1

Standard InChI Key:  PFAHMNLXWUZXRT-PXLJZGITSA-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: 750.90

Molecular Weight (Monoisotopic): 750.3216

AlogP: 7.19

#Rotatable Bonds: 20

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: 12.61

CX Basic pKa: 4.63

CX LogP: 6.54

CX LogD: 6.54

Aromatic Rings: 4

Heavy Atoms: 52

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