ID: ALA5178826

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O6P2

Molecular Weight: 400.65

Representations

Canonical SMILES:  O=P(O)(O)c1nc2ccc(-c3ccc(Cl)cc3)cc2nc1P(=O)(O)O

Standard InChI:  InChI=1S/C14H11ClN2O6P2/c15-10-4-1-8(2-5-10)9-3-6-11-12(7-9)17-14(25(21,22)23)13(16-11)24(18,19)20/h1-7H,(H2,18,19,20)(H2,21,22,23)

Standard InChI Key:  DYERCXGGLKEADN-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: 400.65

Molecular Weight (Monoisotopic): 399.9781

AlogP: 1.56

#Rotatable Bonds: 3

Polar Surface Area: 140.84

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.29

CX Basic pKa:

CX LogP: 1.69

CX LogD: -4.16

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -0.55

References

1. Alhayek A, Abdelsamie AS, Schönauer E, Camberlein V, Hutterer E, Posselt G, Serwanja J, Blöchl C, Huber CG, Haupenthal J, Brandstetter H, Wessler S, Hirsch AKH..  (2022)  Discovery and Characterization of Synthesized and FDA-Approved Inhibitors of Clostridial and Bacillary Collagenases.,  65  (19.0): [PMID:36154055] [10.1021/acs.jmedchem.2c00785]

Source

Source(1):

• Scientific Literature