ID: ALA5194166

Max Phase: Preclinical

Molecular Formula: C21H29BrN2

Molecular Weight: 389.38

Representations

Canonical SMILES:  C=CC(C)(C)c1c(CCNC)c2ccc(Br)cc2n1CC=C(C)C

Standard InChI:  InChI=1S/C21H29BrN2/c1-7-21(4,5)20-18(10-12-23-6)17-9-8-16(22)14-19(17)24(20)13-11-15(2)3/h7-9,11,14,23H,1,10,12-13H2,2-6H3

Standard InChI Key:  DFCYMGRZSGDZGM-UHFFFAOYSA-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: 389.38

Molecular Weight (Monoisotopic): 388.1514

AlogP: 5.60

#Rotatable Bonds: 7

Polar Surface Area: 16.96

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.26

CX LogP: 5.88

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: 0.54

References

1. Almeida MC, Resende DISP, da Costa PM, Pinto MMM, Sousa E..  (2021)  Tryptophan derived natural marine alkaloids and synthetic derivatives as promising antimicrobial agents.,  209  [PMID:33153766] [10.1016/j.ejmech.2020.112945]

Source

Source(1):

• Scientific Literature