Pseudodestruxin A

ID: ALA505239

Chembl Id: CHEMBL505239

PubChem CID: 10078314

Max Phase: Preclinical

Molecular Formula: C37H57N5O7

Molecular Weight: 683.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C

Standard InChI:  InChI=1S/C37H57N5O7/c1-9-25(6)32-37(48)40(7)29(20-23(2)3)33(44)38-18-17-31(43)49-30(21-24(4)5)36(47)42-19-13-16-28(42)34(45)39-27(35(46)41(32)8)22-26-14-11-10-12-15-26/h10-12,14-15,23-25,27-30,32H,9,13,16-22H2,1-8H3,(H,38,44)(H,39,45)/t25-,27-,28-,29-,30-,32-/m0/s1

Standard InChI Key:  MDOMEJMFUHIERW-KZECFEFESA-N

Alternative Forms

1. Parent:

   

   ALA505239

   PSEUDODESTRUXIN A

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: 683.89

Molecular Weight (Monoisotopic): 683.4258

AlogP: 2.93

#Rotatable Bonds: 8

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: 12.44

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.40

Np Likeness Score: 1.33

References

1. Che Y, Swenson DC, Gloer JB, Koster B, Malloch D..  (2001)  Pseudodestruxins A and B: new cyclic depsipeptides from the coprophilous fungus Nigrosabulum globosum.,  64  (5): [PMID:11374942] [10.1021/np000547r]

Source

Source(1):

• Scientific Literature