Pseudodestruxin B

ID: ALA447934

Chembl Id: CHEMBL447934

PubChem CID: 9986956

Max Phase: Preclinical

Molecular Formula: C36H55N5O7

Molecular Weight: 669.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](CC(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/C36H55N5O7/c1-22(2)19-28-32(43)37-17-16-30(42)48-29(20-23(3)4)35(46)41-18-12-15-27(41)33(44)38-26(21-25-13-10-9-11-14-25)34(45)40(8)31(24(5)6)36(47)39(28)7/h9-11,13-14,22-24,26-29,31H,12,15-21H2,1-8H3,(H,37,43)(H,38,44)/t26-,27-,28-,29-,31-/m0/s1

Standard InChI Key:  CNPDLOWQKDIMOD-OLAIZJASSA-N

Alternative Forms

1. Parent:

   

   ALA447934

   PSEUDODESTRUXIN B

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: 669.86

Molecular Weight (Monoisotopic): 669.4101

AlogP: 2.54

#Rotatable Bonds: 7

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: 12.42

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.42

Np Likeness Score: 1.30

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