ID: ALA4861782

Max Phase: Preclinical

Molecular Formula: C38H49N4O7PS

Molecular Weight: 736.87

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2sc(N)nc2CCOCP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC(C)C)N[C@@H](Cc2ccccc2)C(=O)OC(C)C)c(C)c1

Standard InChI:  InChI=1S/C38H49N4O7PS/c1-25(2)48-36(43)33(22-28-13-9-7-10-14-28)41-50(45,42-34(37(44)49-26(3)4)23-29-15-11-8-12-16-29)24-47-20-19-32-35(51-38(39)40-32)31-18-17-30(46-6)21-27(31)5/h7-18,21,25-26,33-34H,19-20,22-24H2,1-6H3,(H2,39,40)(H2,41,42,45)/t33-,34-/m0/s1

Standard InChI Key:  SUANDVDEEDKJNY-HEVIKAOCSA-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: 736.87

Molecular Weight (Monoisotopic): 736.3060

AlogP: 6.72

#Rotatable Bonds: 19

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: 12.57

CX Basic pKa: 4.64

CX LogP: 6.28

CX LogD: 6.28

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.05

Np Likeness Score: -0.27

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