ID: ALA284328

Max Phase: Phase

Molecular Formula: C21H20BrN3

Molecular Weight: 314.41

Molecule Type: Small molecule

Representations

Synonyms (4): Dromilac | Ethidium bromide | Homidium bromide | NSC-268986
Synonyms from Alternative Forms(4):

Canonical SMILES:  CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]

Standard InChI:  InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H

Standard InChI Key:  ZMMJGEGLRURXTF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 314.41

Molecular Weight (Monoisotopic): 314.1652

AlogP: 4.13

#Rotatable Bonds: 2

Polar Surface Area: 55.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.63

CX LogP: -0.91

CX LogD: -0.91

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.33

Np Likeness Score: 0.27

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Source

Source(7):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• TP-search Transporter Database
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• EU-OPENSCREEN dataset