(4S,7R)-7-((S)-1-Acetylpyrrolidine-2-carboxamido)-N,N-diethyl-6,10-dioxo-1,3,4,5,6,7,8,10-octahydrobenzo[j][1]oxa[8]thia[5]-azacyclododecine-4-carboxamide

ID: ALA4764486

PubChem CID: 162661355

Max Phase: Preclinical

Molecular Formula: C25H34N4O6S

Molecular Weight: 518.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1

Standard InChI:  InChI=1S/C25H34N4O6S/c1-4-28(5-2)24(33)20-15-36-14-17-9-6-7-10-18(17)25(34)35-13-19(22(31)27-20)26-23(32)21-11-8-12-29(21)16(3)30/h6-7,9-10,19-21H,4-5,8,11-15H2,1-3H3,(H,26,32)(H,27,31)/t19-,20-,21+/m1/s1

Standard InChI Key:  PEVNHUFJYQZBLV-NJYVYQBISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764486

   ---

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: 518.64

Molecular Weight (Monoisotopic): 518.2199

AlogP: 0.94

#Rotatable Bonds: 5

Polar Surface Area: 125.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.85

CX Basic pKa: ┄

CX LogP: 0.13

CX LogD: 0.13

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.56

Np Likeness Score: -0.42

References

1. Begnini F,Poongavanam V,Over B,Castaldo M,Geschwindner S,Johansson P,Tyagi M,Tyrchan C,Wissler L,Sjö P,Schiesser S,Kihlberg J.  (2021)  Mining Natural Products for Macrocycles to Drug Difficult Targets.,  64  (2.0): [PMID:33337880] [10.1021/acs.jmedchem.0c01569]

Source

Source(1):

• Scientific Literature