Ornilactam A

ID: ALA4217637

Chembl Id: CHEMBL4217637

PubChem CID: 139589682

Max Phase: Preclinical

Molecular Formula: C14H22N2O2

Molecular Weight: 250.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C/C=C/C=C/C(=O)N[C@H]1CCCNC1=O

Standard InChI:  InChI=1S/C14H22N2O2/c1-11(2)7-4-3-5-9-13(17)16-12-8-6-10-15-14(12)18/h3-5,9,11-12H,6-8,10H2,1-2H3,(H,15,18)(H,16,17)/b4-3+,9-5+/t12-/m0/s1

Standard InChI Key:  GBPBWMOXNYOSIK-NFUAJREHSA-N

Alternative Forms

1. Parent:

   

   ALA4217637

   ---

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: 250.34

Molecular Weight (Monoisotopic): 250.1681

AlogP: 1.54

#Rotatable Bonds: 5

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.63

CX Basic pKa: ┄

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.57

Np Likeness Score: 1.01

References

1. Fu P, La S, MacMillan JB..  (2017)  Daryamide Analogues from a Marine-Derived Streptomyces species.,  80  (4): [PMID:28225277] [10.1021/acs.jnatprod.7b00011]

Source

Source(1):

• Scientific Literature