ID: ALA5196672

Max Phase: Preclinical

Molecular Formula: C7H15N2O4P

Molecular Weight: 222.18

Representations

Canonical SMILES:  NC1CCCCC1NC(=O)P(=O)(O)O

Standard InChI:  InChI=1S/C7H15N2O4P/c8-5-3-1-2-4-6(5)9-7(10)14(11,12)13/h5-6H,1-4,8H2,(H,9,10)(H2,11,12,13)

Standard InChI Key:  XHCXISPZIHYKQD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 222.18

Molecular Weight (Monoisotopic): 222.0769

AlogP: 0.14

#Rotatable Bonds: 2

Polar Surface Area: 112.65

Molecular Species: ZWITTERION

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.05

CX Basic pKa: 9.46

CX LogP: -1.97

CX LogD: -3.23

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.50

Np Likeness Score: 0.33

References

1. Baidya SK, Banerjee S, Adhikari N, Jha T..  (2022)  Selective Inhibitors of Medium-Size S1' Pocket Matrix Metalloproteinases: A Stepping Stone of Future Drug Discovery.,  65  (16.0): [PMID:35969157] [10.1021/acs.jmedchem.1c01855]

Source

Source(1):

• Scientific Literature