ID: ALA4854285

Max Phase: Preclinical

Molecular Formula: C35H44N5O6PS

Molecular Weight: 693.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCc1nc(N)sc1-c1cccnc1)N[C@@H](Cc1ccccc1)C(=O)OC(C)C

Standard InChI:  InChI=1S/C35H44N5O6PS/c1-24(2)45-33(41)30(20-26-12-7-5-8-13-26)39-47(43,40-31(34(42)46-25(3)4)21-27-14-9-6-10-15-27)23-44-19-17-29-32(48-35(36)38-29)28-16-11-18-37-22-28/h5-16,18,22,24-25,30-31H,17,19-21,23H2,1-4H3,(H2,36,38)(H2,39,40,43)/t30-,31-/m0/s1

Standard InChI Key:  YBFMTVXXQCSBPJ-CONSDPRKSA-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: 693.81

Molecular Weight (Monoisotopic): 693.2750

AlogP: 5.80

#Rotatable Bonds: 18

Polar Surface Area: 154.76

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.56

CX Basic pKa: 4.69

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: -0.36

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