(3S,7R,13S,14R,E)-3-((1H-Indol-3-yl)methyl)-7-(4-chlorobenzyl)-13-methyl-14-(1-tosyl-1H-pyrrol-2-yl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione

ID: ALA4581229

Chembl Id: CHEMBL4581229

PubChem CID: 155561453

Max Phase: Preclinical

Molecular Formula: C39H40ClN5O5S

Molecular Weight: 726.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@@H](Cc3ccc(Cl)cc3)NC(=O)C/C=C/[C@@H]2C)cc1

Standard InChI:  InChI=1S/C39H40ClN5O5S/c1-25-12-18-31(19-13-25)51(49,50)45-20-6-10-35(45)38-26(2)7-5-11-36(46)42-30(21-27-14-16-29(40)17-15-27)23-37(47)43-34(39(48)44-38)22-28-24-41-33-9-4-3-8-32(28)33/h3-10,12-20,24,26,30,34,38,41H,11,21-23H2,1-2H3,(H,42,46)(H,43,47)(H,44,48)/b7-5+/t26-,30+,34-,38+/m0/s1

Standard InChI Key:  HEDUDLVUENLXOJ-FILZBBSUSA-N

Alternative Forms

1. Parent:

   

   ALA4581229

   ---

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: 726.30

Molecular Weight (Monoisotopic): 725.2439

AlogP: 5.77

#Rotatable Bonds: 7

Polar Surface Area: 142.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.91

CX Basic pKa: ┄

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.16

Np Likeness Score: 0.05

References

1. Trilles R, Beglov D, Chen Q, He H, Wireman R, Reed A, Chennamadhavuni S, Panek JS, Brown LE, Vajda S, Porco JA, Kelley MR, Georgiadis MM..  (2019)  Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.,  62  (4): [PMID:30653918] [10.1021/acs.jmedchem.8b01529]

Source

Source(1):

• Scientific Literature