ID: ALA20112

Max Phase: Preclinical

Molecular Formula: C23H36N4O5S

Molecular Weight: 480.63

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O

Standard InChI:  InChI=1S/C23H36N4O5S/c1-14(2)12-18(21(29)25-15(3)23(31)32)27-22(30)19(13-16-8-6-5-7-9-16)26-20(28)17(24)10-11-33-4/h5-9,14-15,17-19H,10-13,24H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)(H,31,32)/t15-,17-,18-,19-/m0/s1

Standard InChI Key:  JQVGPPWAXQSINC-WNHJNPCNSA-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: 480.63

Molecular Weight (Monoisotopic): 480.2406

AlogP: 0.91

#Rotatable Bonds: 14

Polar Surface Area: 150.62

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.96

CX Basic pKa: 8.11

CX LogP: -0.89

CX LogD: -0.96

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.07

References

1. Wright PA, Rostom AA, Robinson CV, Schofield CJ..  (2000)  Mass spectrometry reveals elastase inhibitors from the reactive centre loop of alpha1-antitrypsin.,  10  (11): [PMID:10866385] [10.1016/s0960-894x(00)00194-3]

Source

Source(1):

• Scientific Literature