15'-oxoadenosceptrin

ID: ALA3798616

Chembl Id: CHEMBL3798616

PubChem CID: 127046653

Max Phase: Preclinical

Molecular Formula: C28H30Br2N15O3+

Molecular Weight: 784.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1cnc2[nH]c(=O)n(-c3nc(N)[nH]c3[C@@H]3[C@@H](CNC(=O)c4cc(Br)c[nH]4)[C@H](CNC(=O)c4cc(Br)c[nH]4)[C@H]3c3cnc(N)[nH]3)c2c1N

Standard InChI:  InChI=1S/C28H29Br2N15O3/c1-44-9-39-22-20(21(44)31)45(28(48)42-22)23-19(41-27(33)43-23)18-13(7-37-25(47)15-3-11(30)5-35-15)12(17(18)16-8-38-26(32)40-16)6-36-24(46)14-2-10(29)4-34-14/h2-5,8-9,12-13,17-18H,6-7H2,1H3,(H12,31,32,33,34,35,36,37,38,40,41,42,43,46,47,48)/p+1/t12-,13-,17-,18+/m0/s1

Standard InChI Key:  XNGAYFDKVLUSKZ-DSIZOQBWSA-O

Alternative Forms

1. Parent:

   

   ALA3798616

   ---

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: 784.46

Molecular Weight (Monoisotopic): 782.1017

AlogP: 0.89

#Rotatable Bonds: 9

Polar Surface Area: 279.76

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.46

CX Basic pKa: 8.92

CX LogP: -5.15

CX LogD: -5.72

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.09

Np Likeness Score: 0.14

References

1. Muñoz J, Köck M..  (2016)  Hybrid Pyrrole-Imidazole Alkaloids from the Sponge Agelas sceptrum.,  79  (2): [PMID:26872204] [10.1021/acs.jnatprod.5b00265]

Source

Source(1):

• Scientific Literature