desmethylisaridin C1

ID: ALA3286770

PubChem CID: 86765315

Max Phase: Preclinical

Molecular Formula: C35H53N5O7

Molecular Weight: 655.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)OC(=O)CCNC1=O

Standard InChI:  InChI=1S/C35H53N5O7/c1-21(2)18-25-31(42)36-16-15-29(41)47-28(19-22(3)4)35(46)40-17-11-14-27(40)32(43)38-26(20-24-12-9-8-10-13-24)34(45)39(7)30(23(5)6)33(44)37-25/h8-10,12-13,21-23,25-28,30H,11,14-20H2,1-7H3,(H,36,42)(H,37,44)(H,38,43)/t25-,26-,27-,28-,30-/m0/s1

Standard InChI Key:  PQDIYZGMQUULNQ-KGEMVMTLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3286770

   desmethylisaridin C1

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

Calculated Properties

Molecular Weight: 655.84

Molecular Weight (Monoisotopic): 655.3945

AlogP: 2.20

#Rotatable Bonds: 7

Polar Surface Area: 154.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.07

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.38

Np Likeness Score: 1.30

References

1. Du FY, Zhang P, Li XM, Li CS, Cui CM, Wang BG..  (2014)  Cyclohexadepsipeptides of the isaridin class from the marine-derived fungus Beauveria felina EN-135.,  77  (5): [PMID:24742254] [10.1021/np4011037]

Source

Source(1):

• Scientific Literature