ID: ALA4592986

Max Phase: Preclinical

Molecular Formula: C12H18NO7PS

Molecular Weight: 351.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)cc(C(SCC(=O)N(C)O)P(=O)(O)O)c1

Standard InChI:  InChI=1S/C12H18NO7PS/c1-13(15)11(14)7-22-12(21(16,17)18)8-4-9(19-2)6-10(5-8)20-3/h4-6,12,15H,7H2,1-3H3,(H2,16,17,18)

Standard InChI Key:  RVEBSJDQWSFUER-UHFFFAOYSA-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: 351.32

Molecular Weight (Monoisotopic): 351.0542

AlogP: 1.46

#Rotatable Bonds: 7

Polar Surface Area: 116.53

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.50

CX Basic pKa:

CX LogP: -0.39

CX LogD: -2.82

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.38

Np Likeness Score: -0.29

References

1. Lienau C, Gräwert T, Alves Avelar LA, Illarionov B, Held J, Knaab TC, Lungerich B, van Geelen L, Meier D, Geissler S, Cynis H, Riederer U, Buchholz M, Kalscheuer R, Bacher A, Mordmüller B, Fischer M, Kurz T..  (2019)  Novel reverse thia-analogs of fosmidomycin: Synthesis and antiplasmodial activity.,  181  [PMID:31382119] [10.1016/j.ejmech.2019.07.058]

Source

Source(1):

• Scientific Literature