mooreamide A

ID: ALA3597332

Chembl Id: CHEMBL3597332

PubChem CID: 102339340

Max Phase: Preclinical

Molecular Formula: C24H39NO3

Molecular Weight: 389.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCCC/C=C/C=C(\C)CCCC/C=C/CC/C=C\C(=O)NC(CO)CO

Standard InChI:  InChI=1S/C24H39NO3/c1-3-4-5-6-11-14-17-22(2)18-15-12-9-7-8-10-13-16-19-24(28)25-23(20-26)21-27/h3,7-8,11,14,16-17,19,23,26-27H,1,4-6,9-10,12-13,15,18,20-21H2,2H3,(H,25,28)/b8-7+,14-11+,19-16-,22-17+

Standard InChI Key:  QZDRALHHNJQOTA-ZWMNDHQQSA-N

Alternative Forms

1. Parent:

   

   ALA3597332

   Mooreamide A

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: 389.58

Molecular Weight (Monoisotopic): 389.2930

AlogP: 4.77

#Rotatable Bonds: 17

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.15

Np Likeness Score: 1.51

References

1. Kleigrewe K, Almaliti J, Tian IY, Kinnel RB, Korobeynikov A, Monroe EA, Duggan BM, Di Marzo V, Sherman DH, Dorrestein PC, Gerwick L, Gerwick WH..  (2015)  Combining Mass Spectrometric Metabolic Profiling with Genomic Analysis: A Powerful Approach for Discovering Natural Products from Cyanobacteria.,  78  (7): [PMID:26149623] [10.1021/acs.jnatprod.5b00301]

2. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L..  (2020)  Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species.,  201  [PMID:32652435] [10.1016/j.ejmech.2020.112473]

Source

Source(1):

• Scientific Literature