xenocoumacin II

ID: ALA520532

Chembl Id: CHEMBL520532

PubChem CID: 44585562

Max Phase: Preclinical

Molecular Formula: C21H29NO7

Molecular Weight: 407.46

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Xenocoumacin Ii | xenocoumacin II|CHEMBL520532

Canonical SMILES:  CC(C)CC(NC(=O)[C@@H](O)[C@@H](O)C1CCCO1)C1Cc2cccc(O)c2C(=O)O1

Standard InChI:  InChI=1S/C21H29NO7/c1-11(2)9-13(22-20(26)19(25)18(24)15-7-4-8-28-15)16-10-12-5-3-6-14(23)17(12)21(27)29-16/h3,5-6,11,13,15-16,18-19,23-25H,4,7-10H2,1-2H3,(H,22,26)/t13?,15?,16?,18-,19-/m0/s1

Standard InChI Key:  SPKBVDIVCYEUDB-VXJHISKFSA-N

Alternative Forms

1. Parent:

   

   ALA520532

   XENOCOUMACIN II

Molecule Features

Natural Product: No

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: 407.46

Molecular Weight (Monoisotopic): 407.1944

AlogP: 0.91

#Rotatable Bonds: 7

Polar Surface Area: 125.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.65

CX Basic pKa: ┄

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: 1.35

References

1. Lang G, Kalvelage T, Peters A, Wiese J, Imhoff JF..  (2008)  Linear and cyclic peptides from the entomopathogenic bacterium Xenorhabdus nematophilus.,  71  (6): [PMID:18491867] [10.1021/np800053n]

Source

Source(1):

• Scientific Literature