ID: ALA5187038

Max Phase: Preclinical

Molecular Formula: C20H28N6O5

Molecular Weight: 432.48

Representations

Canonical SMILES:  CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn1

Standard InChI:  InChI=1S/C20H28N6O5/c1-13(2)10-16(20(29)24-30)19(28)21-8-9-26-11-15(23-25-26)12-31-18-7-5-4-6-17(18)22-14(3)27/h4-7,11,13,16,30H,8-10,12H2,1-3H3,(H,21,28)(H,22,27)(H,24,29)

Standard InChI Key:  OJABORXYWINGBT-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: 432.48

Molecular Weight (Monoisotopic): 432.2121

AlogP: 1.10

#Rotatable Bonds: 11

Polar Surface Area: 147.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 0.73

CX LogD: 0.71

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.24

Np Likeness Score: -1.44

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