Meliponamycin A

ID: ALA4636042

Chembl Id: CHEMBL4636042

PubChem CID: 156014144

Max Phase: Preclinical

Molecular Formula: C36H63N7O11

Molecular Weight: 769.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H]1O[C@@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3CN(O)CC(=O)N(C)[C@@H](C)C(=O)NCC(=O)N(C)CC(=O)OC2C(C)C)CC[C@@H]1CC(C)C

Standard InChI:  InChI=1S/C36H63N7O11/c1-10-26-24(16-21(2)3)13-14-36(51,54-26)35(7,50)34(49)39-30-31(22(4)5)53-29(46)20-40(8)27(44)17-37-32(47)23(6)41(9)28(45)19-42(52)18-25-12-11-15-38-43(25)33(30)48/h21-26,30-31,38,50-52H,10-20H2,1-9H3,(H,37,47)(H,39,49)/t23-,24+,25+,26+,30-,31?,35+,36+/m0/s1

Standard InChI Key:  QSECABMNBNWJSW-LTDKVBDYSA-N

Alternative Forms

1. Parent:

   

   ALA4636042

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 769.94

Molecular Weight (Monoisotopic): 769.4586

AlogP: -0.65

#Rotatable Bonds: 7

Polar Surface Area: 230.62

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.62

CX Basic pKa: 4.07

CX LogP: -0.84

CX LogD: -0.84

Aromatic Rings: ┄

Heavy Atoms: 54

QED Weighted: 0.18

Np Likeness Score: 0.96

References

1. Menegatti C, Lourenzon VB, Rodríguez-Hernández D, da Paixão Melo WG, Ferreira LLG, Andricopulo AD, do Nascimento FS, Pupo MT..  (2020)  Meliponamycins: Antimicrobials from Stingless Bee-Associated Streptomyces sp.,  83  (3): [PMID:32073851] [10.1021/acs.jnatprod.9b01011]

Source

Source(1):

• Scientific Literature