Endolide B

ID: ALA4518571

PubChem CID: 132559161

Max Phase: Preclinical

Molecular Formula: C28H34N4O7

Molecular Weight: 538.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccoc2)N(C)C(=O)[C@H](Cc2ccoc2)NC(=O)[C@H](Cc2ccoc2)N(C)C1=O

Standard InChI:  InChI=1S/C28H34N4O7/c1-17(2)24-28(36)32(4)22(12-19-6-9-38-15-19)25(33)29-21(11-18-5-8-37-14-18)27(35)31(3)23(26(34)30-24)13-20-7-10-39-16-20/h5-10,14-17,21-24H,11-13H2,1-4H3,(H,29,33)(H,30,34)/t21-,22-,23-,24-/m0/s1

Standard InChI Key:  VEZDPJCGIWZHLV-ZJZGAYNASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4518571

   ---

Molecule Features

Natural Product: Yes

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: 538.60

Molecular Weight (Monoisotopic): 538.2427

AlogP: 1.79

#Rotatable Bonds: 7

Polar Surface Area: 138.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.19

CX Basic pKa: ┄

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.47

Np Likeness Score: 1.04

References

1. Davison EK, Cameron AJ, Harris PWR, Brimble MA..  (2019)  Synthesis of endolides A and B: naturally occurring N-methylated cyclic tetrapeptides.,  10  (5): [PMID:31191859] [10.1039/C9MD00050J]

Source

Source(1):

• Scientific Literature