ID: ALA227907

Max Phase: Preclinical

Molecular Formula: C35H53N5O7

Molecular Weight: 655.84

Molecule Type: Small molecule

Representations

Synonyms (1): Isaridin E
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)CC1OC(=O)CCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C35H53N5O7/c1-21(2)19-27-34(45)40-18-12-15-26(40)31(42)37-25(20-24-13-10-9-11-14-24)33(44)39(8)30(23(5)6)35(46)38(7)29(22(3)4)32(43)36-17-16-28(41)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,43)(H,37,42)/t25-,26-,27?,29-,30-/m0/s1

Standard InChI Key:  RTZWJENDDHDLIV-UTKDJJAFSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 655.84

Molecular Weight (Monoisotopic): 655.3945

AlogP: 2.15

#Rotatable Bonds: 6

Polar Surface Area: 145.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.45

Np Likeness Score: 1.25

References

1. Langenfeld A, Blond A, Gueye S, Herson P, Nay B, Dupont J, Prado S..  (2011)  Insecticidal cyclodepsipeptides from Beauveria felina.,  74  (4): [PMID:21438588] [10.1021/np100890n]

2. Chung YM, El-Shazly M, Chuang DW, Hwang TL, Asai T, Oshima Y, Ashour ML, Wu YC, Chang FR..  (2013)  Suberoylanilide hydroxamic acid, a histone deacetylase inhibitor, induces the production of anti-inflammatory cyclodepsipeptides from Beauveria felina.,  76  (7): [PMID:23822585] [10.1021/np400143j]

Source

Source(1):

• Scientific Literature