ID: ALA5178946

Max Phase: Preclinical

Molecular Formula: C22H22Br4N10O2

Molecular Weight: 778.10

Representations

Canonical SMILES:  Nc1nc([C@@H]2c3nc(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1

Standard InChI:  InChI=1S/C22H22Br4N10O2/c23-9-2-12(32-17(9)25)19(37)29-4-7-1-11-16(36-22(28)34-11)15(14-6-31-21(27)35-14)8(7)5-30-20(38)13-3-10(24)18(26)33-13/h2-3,6-8,15,32-33H,1,4-5H2,(H,29,37)(H,30,38)(H3,27,31,35)(H3,28,34,36)/t7-,8-,15-/m1/s1

Standard InChI Key:  VOGBZMFIZJPYAJ-KDZIRCDLSA-N

Molecule Features

Natural Product: Yes

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: 778.10

Molecular Weight (Monoisotopic): 773.8661

AlogP: 3.78

#Rotatable Bonds: 7

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: 11.68

CX Basic pKa: 8.91

CX LogP: 2.06

CX LogD: -0.04

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: 0.66

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