ID: ALA5198778

Max Phase: Preclinical

Molecular Formula: C43H74N4O12

Molecular Weight: 839.08

Representations

Canonical SMILES:  CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)NC1=O

Standard InChI:  InChI=1S/C43H74N4O12/c1-12-16-20-24-32-36(48)44-28(5)40(52)57-33(25-21-17-13-2)37(49)46(10)30(7)42(54)59-35(27-23-19-15-4)39(51)47(11)31(8)43(55)58-34(26-22-18-14-3)38(50)45(9)29(6)41(53)56-32/h28-35H,12-27H2,1-11H3,(H,44,48)/t28-,29-,30-,31-,32+,33+,34+,35+/m1/s1

Standard InChI Key:  NCNWFFJOZKHMDH-VGGYQFRISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 839.08

Molecular Weight (Monoisotopic): 838.5303

AlogP: 5.01

#Rotatable Bonds: 16

Polar Surface Area: 195.23

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.09

CX Basic pKa:

CX LogP: 6.72

CX LogD: 6.72

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.12

Np Likeness Score: 0.66

References

1. Smith AN, Thorpe MP, Blackwell DJ, Batiste SM, Hopkins CR, Schley ND, Knollmann BC, Johnston JN..  (2022)  Structure-Activity Relationships for the N-Me- Versus N-H-Amide Modification to Macrocyclic ent-Verticilide Antiarrhythmics.,  13  (11.0): [PMID:36385927] [10.1021/acsmedchemlett.2c00377]

Source

Source(1):

• Scientific Literature