Meliponamycin B

ID: ALA4640060

Chembl Id: CHEMBL4640060

PubChem CID: 156015753

Max Phase: Preclinical

Molecular Formula: C37H65N7O11

Molecular Weight: 783.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)C[C@H]1CC[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)O[C@@H]1CC

Standard InChI:  InChI=1S/C37H65N7O11/c1-10-23(5)17-25-14-15-37(52,55-27(25)11-2)36(7,51)35(50)40-31-32(22(3)4)54-30(47)21-41(8)28(45)18-38-33(48)24(6)42(9)29(46)20-43(53)19-26-13-12-16-39-44(26)34(31)49/h22-27,31-32,39,51-53H,10-21H2,1-9H3,(H,38,48)(H,40,50)/t23?,24-,25+,26+,27+,31-,32?,36+,37+/m0/s1

Standard InChI Key:  ZWXNXUZSYYHRGX-XYKNJTGKSA-N

Alternative Forms

1. Parent:

   

   ALA4640060

   ---

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: 783.97

Molecular Weight (Monoisotopic): 783.4742

AlogP: -0.26

#Rotatable Bonds: 8

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: -0.40

CX LogD: -0.40

Aromatic Rings: ┄

Heavy Atoms: 55

QED Weighted: 0.17

Np Likeness Score: 0.98

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