SID93577431

ID: ALA1704904

Chembl Id: CHEMBL1704904

PubChem CID: 275191

Max Phase: Preclinical

Molecular Formula: C21H21BrN2O3

Molecular Weight: 429.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC=C2C3CC4N(CCC45c4cc(O)c(O)cc4N1C25)CC3=CCBr

Standard InChI:  InChI=1S/C21H21BrN2O3/c22-5-3-11-10-23-6-4-21-14-8-16(25)17(26)9-15(14)24-19(27)2-1-12(20(21)24)13(11)7-18(21)23/h1,3,8-9,13,18,20,25-26H,2,4-7,10H2

Standard InChI Key:  VFOJBHJJEXIGII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1704904

   14-(2-Bromoethylidene)-4,5-dihydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one

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: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.31

Molecular Weight (Monoisotopic): 428.0736

AlogP: 2.81

#Rotatable Bonds: 1

Polar Surface Area: 64.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.08

CX Basic pKa: 8.10

CX LogP: 1.22

CX LogD: 0.73

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: 2.73

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays