ID: ALA5202544

Max Phase: Preclinical

Molecular Formula: C42H72N4O12

Molecular Weight: 825.05

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)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)NC1=O

Standard InChI:  InChI=1S/C42H72N4O12/c1-11-15-19-23-31-35(47)43-27(5)39(51)57-34(26-22-18-14-4)38(50)46(10)30(8)42(54)56-32(24-20-16-12-2)36(48)44-28(6)40(52)58-33(25-21-17-13-3)37(49)45(9)29(7)41(53)55-31/h27-34H,11-26H2,1-10H3,(H,43,47)(H,44,48)/t27-,28-,29-,30-,31+,32+,33+,34+/m1/s1

Standard InChI Key:  SMYQADXRSXOZAC-NYQMAADGSA-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: 825.05

Molecular Weight (Monoisotopic): 824.5147

AlogP: 4.67

#Rotatable Bonds: 16

Polar Surface Area: 204.02

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.78

CX Basic pKa:

CX LogP: 6.50

CX LogD: 6.50

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.12

Np Likeness Score: 0.67

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