Branimycin C

ID: ALA4071614

Chembl Id: CHEMBL4071614

PubChem CID: 137638243

Max Phase: Preclinical

Molecular Formula: C24H36O9

Molecular Weight: 468.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC[C@H]1[C@@H](O)[C@@H]2O[C@@]34/C(C)=C/[C@@H](C)[C@@H]([C@H](O)CO)OC(=O)[C@H](COC)[C@H]3C=C[C@@H]2[C@H]4[C@@H]1O

Standard InChI:  InChI=1S/C24H36O9/c1-11-7-12(2)24-16(14(9-30-3)23(29)32-21(11)17(26)8-25)6-5-13-18(24)19(27)15(10-31-4)20(28)22(13)33-24/h5-7,11,13-22,25-28H,8-10H2,1-4H3/b12-7+/t11-,13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24+/m1/s1

Standard InChI Key:  QXNYWMIZBZITLF-YVOJUGOUSA-N

Alternative Forms

1. Parent:

   

   ALA4071614

   ---

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: 468.54

Molecular Weight (Monoisotopic): 468.2359

AlogP: -0.34

#Rotatable Bonds: 6

Polar Surface Area: 134.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.20

CX Basic pKa:

CX LogP: -1.24

CX LogD: -1.24

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: 2.06

References

1. Braña AF, Sarmiento-Vizcaíno A, Pérez-Victoria I, Otero L, Fernández J, Palacios JJ, Martín J, de la Cruz M, Díaz C, Vicente F, Reyes F, García LA, Blanco G..  (2017)  Branimycins B and C, Antibiotics Produced by the Abyssal Actinobacterium Pseudonocardia carboxydivorans M-227.,  80  (2): [PMID:28169531] [10.1021/acs.jnatprod.6b01107]

Source

Source(1):

• Scientific Literature