ID: ALA5202518

Max Phase: Preclinical

Molecular Formula: C40H68N4O12

Molecular Weight: 797.00

Representations

Canonical SMILES:  CCCCC[C@@H]1OC(=O)[C@@H](C)NC(=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/C40H68N4O12/c1-9-13-17-21-29-33(45)41-26(6)38(50)54-31(23-19-15-11-3)35(47)43-28(8)40(52)56-32(24-20-16-12-4)36(48)44-27(7)39(51)55-30(22-18-14-10-2)34(46)42-25(5)37(49)53-29/h25-32H,9-24H2,1-8H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)/t25-,26-,27-,28-,29+,30+,31+,32+/m1/s1

Standard InChI Key:  UICAQTNMCCZTJR-AUQHPUDISA-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: 797.00

Molecular Weight (Monoisotopic): 796.4834

AlogP: 3.99

#Rotatable Bonds: 16

Polar Surface Area: 221.60

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.42

CX Basic pKa:

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.10

Np Likeness Score: 0.52

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