(S)-1-(2-Mercapto-cyclopentanecarbonyl)-pyrrolidine-2-carboxylic acid ((S)-1-carbamoyl-ethyl)-amide

ID: ALA79083

Chembl Id: CHEMBL79083

PubChem CID: 44316896

Max Phase: Preclinical

Molecular Formula: C14H23N3O3S

Molecular Weight: 313.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCC1S)C(N)=O

Standard InChI:  InChI=1S/C14H23N3O3S/c1-8(12(15)18)16-13(19)10-5-3-7-17(10)14(20)9-4-2-6-11(9)21/h8-11,21H,2-7H2,1H3,(H2,15,18)(H,16,19)/t8-,9?,10-,11?/m0/s1

Standard InChI Key:  JFWDWFXCGCCNKI-XEAZBWPWSA-N

Alternative Forms

1. Parent:

   

   ALA79083

   (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 313.42

Molecular Weight (Monoisotopic): 313.1460

AlogP: 0.07

#Rotatable Bonds: 4

Polar Surface Area: 92.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: -0.24

CX LogD: -0.25

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -0.74

References

1. Maggiora LL, Orawski AT, Simmons WH..  (1999)  Apstatin analogue inhibitors of aminopeptidase P, a bradykinin-degrading enzyme.,  42  (13): [PMID:10395480] [10.1021/jm9805642]

2. Maggiora LL, Orawski AT, Simmons WH..  (1999)  Apstatin analogue inhibitors of aminopeptidase P, a bradykinin-degrading enzyme.,  42  (13): [PMID:10395480] [10.1021/jm9805642]

Source

Source(1):

• Scientific Literature