(((2S,5R,Z)-2-isopropyl-4,11-dioxo-3,10-diaza-1(2,4)-thiazolacycloundecaphane-5-yl)carbamoyl)-L-lysine

ID: ALA4782260

Chembl Id: CHEMBL4782260

PubChem CID: 162664056

Max Phase: Preclinical

Molecular Formula: C21H34N6O5S

Molecular Weight: 482.61

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)CCCCNC(=O)c2csc1n2

Standard InChI:  InChI=1S/C21H34N6O5S/c1-12(2)16-19-24-15(11-33-19)17(28)23-10-6-4-7-13(18(29)27-16)25-21(32)26-14(20(30)31)8-3-5-9-22/h11-14,16H,3-10,22H2,1-2H3,(H,23,28)(H,27,29)(H,30,31)(H2,25,26,32)/t13-,14+,16+/m1/s1

Standard InChI Key:  ZCHNTIJYUMFUTH-YCPHGPKFSA-N

Alternative Forms

1. Parent:

   

   ALA4782260

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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: 482.61

Molecular Weight (Monoisotopic): 482.2311

AlogP: 1.12

#Rotatable Bonds: 8

Polar Surface Area: 175.54

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: 10.14

CX LogP: -1.93

CX LogD: -1.94

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: 0.56

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