Daryamide E

ID: ALA4204777

Chembl Id: CHEMBL4204777

PubChem CID: 145977075

Max Phase: Preclinical

Molecular Formula: C17H24N2O5

Molecular Weight: 336.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)/C=C/C=C/C(=O)NC1=C[C@@](O)(CCC(N)=O)[C@H]2O[C@H]2[C@@H]1O

Standard InChI:  InChI=1S/C17H24N2O5/c1-10(2)5-3-4-6-13(21)19-11-9-17(23,8-7-12(18)20)16-15(24-16)14(11)22/h3-6,9-10,14-16,22-23H,7-8H2,1-2H3,(H2,18,20)(H,19,21)/b5-3+,6-4+/t14-,15+,16+,17+/m1/s1

Standard InChI Key:  WNZGVFZSAFOJKG-BQYXLXDJSA-N

Alternative Forms

1. Parent:

   

   ALA4204777

   ---

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: 336.39

Molecular Weight (Monoisotopic): 336.1685

AlogP: -0.11

#Rotatable Bonds: 7

Polar Surface Area: 125.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.88

CX Basic pKa: ┄

CX LogP: -0.80

CX LogD: -0.80

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.29

Np Likeness Score: 1.61

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