ID: ALA1767120

Max Phase: Preclinical

Molecular Formula: C14H25ClN6O5

Molecular Weight: 392.84

Molecule Type: Protein

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)CCl

Standard InChI:  InChI=1S/C14H25ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-9H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/t8-,9-/m0/s1

Standard InChI Key:  LLKJHSDOKTVQNQ-IUCAKERBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 392.84

Molecular Weight (Monoisotopic): 392.1575

AlogP: -2.15

#Rotatable Bonds: 13

Polar Surface Area: 200.49

Molecular Species: ZWITTERION

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.09

CX Basic pKa: 11.82

CX LogP: -4.27

CX LogD: -4.92

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.08

Np Likeness Score: 0.46

References

1. De Souza M, Matthews H, Lee JA, Ranson M, Kelso MJ..  (2011)  Small molecule antagonists of the urokinase (uPA): urokinase receptor (uPAR) interaction with high reported potencies show only weak effects in cell-based competition assays employing the native uPAR ligand.,  19  (8): [PMID:21454081] [10.1016/j.bmc.2011.03.016]

2. Colombo E, Désilets A, Duchêne D, Chagnon F, Najmanovich R, Leduc R, Marsault E..  (2012)  Design and synthesis of potent, selective inhibitors of matriptase.,  3  (7): [PMID:24900505] [10.1021/ml3000534]

Source

Source(1):

• Scientific Literature