ID: ALA524353

Max Phase: Preclinical

Molecular Formula: C16H19BrN2

Molecular Weight: 319.25

Molecule Type: Small molecule

Representations

Synonyms (1): Flustramine C
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=CC(C)(C)[C@@]12CCN(C)C1=Nc1cc(Br)ccc12

Standard InChI:  InChI=1S/C16H19BrN2/c1-5-15(2,3)16-8-9-19(4)14(16)18-13-10-11(17)6-7-12(13)16/h5-7,10H,1,8-9H2,2-4H3/t16-/m1/s1

Standard InChI Key:  FAMNDMIFKHXHGO-MRXNPFEDSA-N

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

Properties

Molecular Weight: 319.25

Molecular Weight (Monoisotopic): 318.0732

AlogP: 4.28

#Rotatable Bonds: 2

Polar Surface Area: 15.60

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.72

CX LogP: 4.06

CX LogD: 4.05

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: 1.42

References

1. Peters L, König GM, Terlau H, Wright AD..  (2002)  Four new bromotryptamine derivatives from the marine bryozoan Flustra foliacea.,  65  (11): [PMID:12444689] [10.1021/np0105984]

2. 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