ID: ALA4865188

Max Phase: Preclinical

Molecular Formula: C35H45N4O6PS

Molecular Weight: 680.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(NC(Cc2ccccc2)C(=O)OC(C)C)N[C@@H](Cc2ccccc2)C(=O)OC(C)C)o1

Standard InChI:  InChI=1S/C35H45N4O6PS/c1-22(2)19-30-32(37-35(36)47-30)29-17-18-31(45-29)46(42,38-27(33(40)43-23(3)4)20-25-13-9-7-10-14-25)39-28(34(41)44-24(5)6)21-26-15-11-8-12-16-26/h7-18,22-24,27-28H,19-21H2,1-6H3,(H2,36,37)(H2,38,39,42)/t27-,28?,46?/m0/s1

Standard InChI Key:  ZIWBJLJDRSRMNJ-DEEXGZCWSA-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: 680.81

Molecular Weight (Monoisotopic): 680.2797

AlogP: 6.31

#Rotatable Bonds: 16

Polar Surface Area: 145.78

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.91

CX LogP: 6.93

CX LogD: 6.93

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