6-Mercaptomethyl-5-oxo-1-thia-4-aza-cyclotridecane-3-carboxylic acid

ID: ALA340454

Chembl Id: CHEMBL340454

PubChem CID: 44350054

Max Phase: Preclinical

Molecular Formula: C13H23NO3S2

Molecular Weight: 305.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1N[C@H](C(=O)O)CSCCCCCCCC1CS

Standard InChI:  InChI=1S/C13H23NO3S2/c15-12-10(8-18)6-4-2-1-3-5-7-19-9-11(14-12)13(16)17/h10-11,18H,1-9H2,(H,14,15)(H,16,17)/t10?,11-/m0/s1

Standard InChI Key:  IEXLNMCXTFFDIL-DTIOYNMSSA-N

Alternative Forms

1. Parent:

   

   ALA340454

   6-Mercaptomethyl-5-oxo-1-thia-4-aza-cyclotridecane-3-carboxylic acid

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: 305.47

Molecular Weight (Monoisotopic): 305.1119

AlogP: 2.19

#Rotatable Bonds: 2

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.18

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: -0.51

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: 0.34

References

1. Stanton JL, Sperbeck DM, Trapani AJ, Cote D, Sakane Y, Berry CJ, Ghai RD..  (1993)  Heterocyclic lactam derivatives as dual angiotensin converting enzyme and neutral endopeptidase 24.11 inhibitors.,  36  (24): [PMID:8254612] [10.1021/jm00076a010]

2. Stanton JL, Sperbeck DM, Trapani AJ, Cote D, Sakane Y, Berry CJ, Ghai RD..  (1993)  Heterocyclic lactam derivatives as dual angiotensin converting enzyme and neutral endopeptidase 24.11 inhibitors.,  36  (24): [PMID:8254612] [10.1021/jm00076a010]

Source

Source(1):

• Scientific Literature