(7S,10R,11S)-7-((1H-indol-3-yl)methyl)-11-methyl-10-(1-tosyl-1H-pyrrol-2-yl)-4-(4-(trifluoromethyl)phenoxy)-1-oxa-6,9-diazacyclopentadec-12-ene-5,8,15-trione

ID: ALA4567730

Chembl Id: CHEMBL4567730

PubChem CID: 73441016

Max Phase: Preclinical

Molecular Formula: C40H39F3N4O7S

Molecular Weight: 776.83

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(Oc3ccc(C(F)(F)F)cc3)CCOC(=O)C/C=C/[C@@H]2C)cc1

Standard InChI:  InChI=1S/C40H39F3N4O7S/c1-25-12-18-30(19-13-25)55(51,52)47-21-6-10-34(47)37-26(2)7-5-11-36(48)53-22-20-35(54-29-16-14-28(15-17-29)40(41,42)43)39(50)45-33(38(49)46-37)23-27-24-44-32-9-4-3-8-31(27)32/h3-10,12-19,21,24,26,33,35,37,44H,11,20,22-23H2,1-2H3,(H,45,50)(H,46,49)/b7-5+/t26-,33-,35?,37+/m0/s1

Standard InChI Key:  FAWDIJHVVRAHBA-LUHGKDOJSA-N

Alternative Forms

1. Parent:

   

   ALA4567730

   (7S,10R,11S,12E)-7-(1H-indol-3-ylmethyl)-11-methyl-10-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenoxy]-1-oxa-6,9-diazacyclopentadec-12-ene-5,8,15-trione

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: 776.83

Molecular Weight (Monoisotopic): 776.2492

AlogP: 6.40

#Rotatable Bonds: 7

Polar Surface Area: 148.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.39

CX Basic pKa: ┄

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.13

Np Likeness Score: -0.08

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