ID: ALA5173334

Max Phase: Preclinical

Molecular Formula: C41H70N4O12

Molecular Weight: 811.03

Representations

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

Standard InChI:  InChI=1S/C41H70N4O12/c1-10-14-18-22-30-34(46)42-26(5)38(50)55-31(23-19-15-11-2)35(47)44-28(7)40(52)57-33(25-21-17-13-4)37(49)45(9)29(8)41(53)56-32(24-20-16-12-3)36(48)43-27(6)39(51)54-30/h26-33H,10-25H2,1-9H3,(H,42,46)(H,43,48)(H,44,47)/t26-,27-,28-,29-,30+,31+,32+,33+/m1/s1

Standard InChI Key:  FOJSBTFTXBDWNP-UKGTVXMBSA-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: 811.03

Molecular Weight (Monoisotopic): 810.4990

AlogP: 4.33

#Rotatable Bonds: 16

Polar Surface Area: 212.81

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.57

CX Basic pKa:

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.11

Np Likeness Score: 0.68

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