ID: ALA4795079

Max Phase: Preclinical

Molecular Formula: C3H11N3O5P2

Molecular Weight: 231.09

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(N)=NCP(=O)(O)CP(=O)(O)O

Standard InChI:  InChI=1S/C3H11N3O5P2/c4-3(5)6-1-12(7,8)2-13(9,10)11/h1-2H2,(H,7,8)(H4,4,5,6)(H2,9,10,11)

Standard InChI Key:  OBKMPHPQQSIVNZ-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: 231.09

Molecular Weight (Monoisotopic): 231.0174

AlogP: -1.38

#Rotatable Bonds: 4

Polar Surface Area: 159.23

Molecular Species: ZWITTERION

HBA: 3

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -10.99

CX Basic pKa: 11.72

CX LogP: -2.94

CX LogD: -5.13

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.23

Np Likeness Score: 0.53

References

1. Abdelmagid WM,Mahmoodi N,Tanner ME.  (2020)  A guanidinium-based inhibitor of a type I isopentenyl diphosphate isomerase.,  30  (22): [PMID:32979487] [10.1016/j.bmcl.2020.127577]

2. Zhuang Z, Li M, Tanner ME..  (2022)  A guanidinium group is an effective mimic of the tertiary carbocation formed by isopentenyl diphosphate isomerase.,  75  [PMID:36064124] [10.1016/j.bmcl.2022.128971]

Source

Source(1):

• Scientific Literature