(((8S,11R)-8-isopropyl-3,10-dioxo-6-oxa-2,9-diaza-1(1,4)-benzenacyclododecaphane-11-yl)carbamoyl)-L-lysine

ID: ALA4762812

Chembl Id: CHEMBL4762812

PubChem CID: 67320554

Max Phase: Preclinical

Molecular Formula: C24H37N5O6

Molecular Weight: 491.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N1

Standard InChI:  InChI=1S/C24H37N5O6/c1-15(2)20-14-35-12-10-21(30)26-17-8-6-16(7-9-17)13-19(22(31)27-20)29-24(34)28-18(23(32)33)5-3-4-11-25/h6-9,15,18-20H,3-5,10-14,25H2,1-2H3,(H,26,30)(H,27,31)(H,32,33)(H2,28,29,34)/t18-,19+,20+/m0/s1

Standard InChI Key:  VSIDOZVYCSEJST-XUVXKRRUSA-N

Alternative Forms

1. Parent:

   

   ALA4762812

   (S)-6-Amino-2-[3-((8S,11R)-8-isopropyl-3,10-dioxo-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-yl)ureido]hexanoic acid

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: 491.59

Molecular Weight (Monoisotopic): 491.2744

AlogP: 0.98

#Rotatable Bonds: 8

Polar Surface Area: 171.88

Molecular Species: ZWITTERION

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.53

CX Basic pKa: 10.20

CX LogP: -1.71

CX LogD: -1.71

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: 0.58

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