ID: ALA5199614

Max Phase: Preclinical

Molecular Formula: C24H26Br3N11O5S

Molecular Weight: 820.32

Representations

Canonical SMILES:  N=C1N=C(NCCS(=O)(=O)O)C(/C=C/CNC(=O)c2cc(Br)c[nH]2)(c2nc(N)[nH]c2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)N1

Standard InChI:  InChI=1S/C24H26Br3N11O5S/c25-12-9-15(33-11-12)19(39)31-6-2-4-24(21(37-23(29)38-24)32-7-8-44(41,42)43)17-14(35-22(28)36-17)3-1-5-30-20(40)16-10-13(26)18(27)34-16/h1-4,9-11,33-34H,5-8H2,(H,30,40)(H,31,39)(H3,28,35,36)(H,41,42,43)(H3,29,32,37,38)/b3-1+,4-2+

Standard InChI Key:  HWIXYYXAWKDTAJ-ZPUQHVIOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 820.32

Molecular Weight (Monoisotopic): 816.9389

AlogP: 1.97

#Rotatable Bonds: 12

Polar Surface Area: 259.12

Molecular Species: ZWITTERION

HBA: 8

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -1.44

CX Basic pKa: 9.60

CX LogP: 0.06

CX LogD: -0.07

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.09

Np Likeness Score: 0.64

References

1. Freire VF, Gubiani JR, Spencer TM, Hajdu E, Ferreira AG, Ferreira DAS, de Castro Levatti EV, Burdette JE, Camargo CH, Tempone AG, Berlinck RGS..  (2022)  Feature-Based Molecular Networking Discovery of Bromopyrrole Alkaloids from the Marine Sponge Agelas dispar.,  85  (5.0): [PMID:35427139] [10.1021/acs.jnatprod.2c00094]

Source

Source(1):

• Scientific Literature