(((6R,9S,Z)-9-isopropyl-2,7-dioxo-3,8-diaza-1(4,2)-oxazola-4(1,4)-benzenacyclononaphane-6-yl)carbamoyl)-L-lysine

ID: ALA4743386

Chembl Id: CHEMBL4743386

PubChem CID: 162646605

Max Phase: Preclinical

Molecular Formula: C24H32N6O6

Molecular Weight: 500.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)Cc2ccc(cc2)NC(=O)c2coc1n2

Standard InChI:  InChI=1S/C24H32N6O6/c1-13(2)19-22-27-18(12-36-22)21(32)26-15-8-6-14(7-9-15)11-17(20(31)30-19)29-24(35)28-16(23(33)34)5-3-4-10-25/h6-9,12-13,16-17,19H,3-5,10-11,25H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H2,28,29,35)/t16-,17+,19-/m0/s1

Standard InChI Key:  YGCAFIQDVRSRNM-SCTDSRPQSA-N

Alternative Forms

1. Parent:

   

   ALA4743386

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 500.56

Molecular Weight (Monoisotopic): 500.2383

AlogP: 1.55

#Rotatable Bonds: 8

Polar Surface Area: 188.68

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.39

CX Basic pKa: 10.07

CX LogP: -1.44

CX LogD: -1.45

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: 0.91

References

1. Sindhikara D,Wagner M,Gkeka P,Güssregen S,Tiwari G,Hessler G,Yapici E,Li Z,Evers A.  (2020)  Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins.,  63  (20.0): [PMID:33017535] [10.1021/acs.jmedchem.0c01500]

Source

Source(1):

• Scientific Literature