ID: ALA4860797

Max Phase: Preclinical

Molecular Formula: C29H39N4O6PS

Molecular Weight: 602.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCc1csc(N)n1)N[C@@H](Cc1ccccc1)C(=O)OC(C)C

Standard InChI:  InChI=1S/C29H39N4O6PS/c1-20(2)38-27(34)25(15-22-11-7-5-8-12-22)32-40(36,19-37-17-24-18-41-29(30)31-24)33-26(28(35)39-21(3)4)16-23-13-9-6-10-14-23/h5-14,18,20-21,25-26H,15-17,19H2,1-4H3,(H2,30,31)(H2,32,33,36)/t25-,26-/m0/s1

Standard InChI Key:  DSVBGMZKKZPAHS-UIOOFZCWSA-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: 602.69

Molecular Weight (Monoisotopic): 602.2328

AlogP: 4.70

#Rotatable Bonds: 16

Polar Surface Area: 141.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.51

CX Basic pKa: 4.13

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -0.47

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