ID: ALA5191659

Max Phase: Preclinical

Molecular Formula: C24H27BrN10O2

Molecular Weight: 567.45

Representations

Canonical SMILES:  CC(c1[nH]c(=N)[nH]c1/C=C/CNC(=O)c1ccc[nH]1)c1[nH]c(=N)[nH]c1/C=C/CNC(=O)c1cc(Br)c[nH]1

Standard InChI:  InChI=1S/C24H27BrN10O2/c1-13(19-15(32-23(26)34-19)5-2-9-29-21(36)17-7-4-8-28-17)20-16(33-24(27)35-20)6-3-10-30-22(37)18-11-14(25)12-31-18/h2-8,11-13,28,31H,9-10H2,1H3,(H,29,36)(H,30,37)(H3,26,32,34)(H3,27,33,35)/b5-2+,6-3+

Standard InChI Key:  SEXHFOBSTLFKPA-BUSIMMOISA-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: 567.45

Molecular Weight (Monoisotopic): 566.1502

AlogP: 2.41

#Rotatable Bonds: 10

Polar Surface Area: 200.64

Molecular Species: BASE

HBA: 4

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.27

CX Basic pKa: 23.45

CX LogP: 0.33

CX LogD: -4.36

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.05

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