debromosceptrin

ID: ALA3798786

Chembl Id: CHEMBL3798786

PubChem CID: 127046820

Max Phase: Preclinical

Molecular Formula: C22H25BrN10O2

Molecular Weight: 541.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncc([C@@H]2[C@@H](CNC(=O)c3ccc[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2c2cnc(N)[nH]2)[nH]1

Standard InChI:  InChI=1S/C22H25BrN10O2/c23-10-4-14(27-5-10)20(35)29-7-12-11(6-28-19(34)13-2-1-3-26-13)17(15-8-30-21(24)32-15)18(12)16-9-31-22(25)33-16/h1-5,8-9,11-12,17-18,26-27H,6-7H2,(H,28,34)(H,29,35)(H3,24,30,32)(H3,25,31,33)/t11-,12-,17-,18-/m0/s1

Standard InChI Key:  OHXDZYOSEDUXGN-BMEPFDOTSA-N

Alternative Forms

1. Parent:

   

   ALA3798786

   ---

Molecule Features

Natural Product: Yes

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: 541.41

Molecular Weight (Monoisotopic): 540.1345

AlogP: 1.69

#Rotatable Bonds: 8

Polar Surface Area: 199.18

Molecular Species: BASE

HBA: 6

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.08

CX Basic pKa: 9.37

CX LogP: -0.46

CX LogD: -2.43

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: 0.11

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